 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.28  22:55:31
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Fe  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Fe  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.737  0.263  0.250- 105 1.81  96 1.99  81 2.01 100 2.01  91 2.03   3 3.06
   2  0.506  0.254  0.249- 107 1.80 105 1.88  97 1.95  82 1.95  90 1.96  99 1.97
   3  0.737  0.477  0.248- 105 1.83  92 1.99 101 2.00  98 2.03  83 2.04   1 3.06
   4  0.263  0.735  0.750- 106 1.81  88 1.99 103 1.99  93 2.01  84 2.03   5 3.05
   5  0.475  0.736  0.750- 106 1.83  94 1.99  85 2.00 102 2.02  87 2.04   4 3.05
   6  0.252  0.504  0.748- 108 1.79 106 1.87  95 1.95  89 1.96  86 1.96 104 1.97
   7  0.674  0.055  0.438-  33 1.09
   8  0.378  0.322  0.438-  34 1.09
   9  0.949  0.624  0.439-  35 1.09
  10  0.325  0.947  0.940-  36 1.09
  11  0.617  0.671  0.937-  37 1.09
  12  0.056  0.377  0.938-  38 1.09
  13  0.621  0.947  0.560-  39 1.09
  14  0.057  0.678  0.561-  40 1.09
  15  0.322  0.377  0.559-  41 1.09
  16  0.381  0.058  0.061-  42 1.09
  17  0.947  0.323  0.060-  43 1.09
  18  0.672  0.619  0.059-  44 1.09
  19  0.323  0.949  0.562-  45 1.09
  20  0.622  0.676  0.561-  46 1.09
  21  0.054  0.376  0.561-  47 1.09
  22  0.680  0.058  0.060-  48 1.09
  23  0.373  0.320  0.063-  49 1.09
  24  0.949  0.625  0.060-  50 1.09
  25  0.376  0.057  0.441-  51 1.09
  26  0.946  0.323  0.439-  52 1.09
  27  0.678  0.622  0.440-  53 1.09
  28  0.625  0.948  0.938-  54 1.09
  29  0.059  0.679  0.939-  55 1.09
  30  0.316  0.371  0.941-  56 1.09
  31  0.340  0.126  0.289- 107 0.98
  32  0.214  0.337  0.785- 108 0.98
  33  0.597  0.031  0.465-   7 1.09  39 1.39  58 1.40
  34  0.431  0.399  0.466-   8 1.09  41 1.39  60 1.40
  35  0.972  0.571  0.466-   9 1.09  40 1.39  62 1.40
  36  0.403  0.972  0.966-  10 1.09  42 1.39  64 1.40
  37  0.564  0.594  0.965-  11 1.09  44 1.39  66 1.40
  38  0.033  0.430  0.965-  12 1.09  43 1.39  68 1.40
  39  0.568  0.971  0.533-  13 1.09  33 1.39  70 1.40
  40  0.032  0.600  0.534-  14 1.09  35 1.39  72 1.40
  41  0.400  0.430  0.533-  15 1.09  34 1.39  74 1.40
  42  0.433  0.034  0.034-  16 1.09  36 1.39  76 1.40
  43  0.972  0.401  0.033-  17 1.09  38 1.39  78 1.40
  44  0.595  0.565  0.033-  18 1.09  37 1.39  80 1.40
  45  0.400  0.972  0.535-  19 1.09  51 1.39  70 1.40
  46  0.569  0.599  0.534-  20 1.09  53 1.39  74 1.40
  47  0.030  0.429  0.534-  21 1.09  52 1.39  72 1.40
  48  0.603  0.034  0.033-  22 1.09  54 1.39  76 1.40
  49  0.425  0.396  0.035-  23 1.09  56 1.39  80 1.40
  50  0.973  0.571  0.033-  24 1.09  55 1.39  78 1.40
  51  0.429  0.032  0.467-  25 1.09  45 1.39  58 1.40
  52  0.971  0.400  0.466-  26 1.09  47 1.39  62 1.40
  53  0.600  0.568  0.467-  27 1.09  46 1.39  60 1.40
  54  0.572  0.973  0.965-  28 1.09  48 1.39  64 1.40
  55  0.034  0.601  0.966-  29 1.09  50 1.39  68 1.40
  56  0.395  0.425  0.967-  30 1.09  49 1.39  66 1.40
  57  0.561  0.128  0.359-  81 1.28  99 1.28  58 1.50
  58  0.528  0.062  0.432-  51 1.40  33 1.40  57 1.50
  59  0.566  0.436  0.360-  82 1.28 101 1.28  60 1.50
  60  0.531  0.469  0.432-  53 1.40  34 1.40  59 1.50
  61  0.875  0.438  0.360-  83 1.28 100 1.28  62 1.49
  62  0.941  0.470  0.431-  35 1.40  52 1.40  61 1.49
  63  0.438  0.874  0.860-  84 1.28 102 1.28  64 1.49
  64  0.472  0.942  0.932-  54 1.40  36 1.40  63 1.49
  65  0.431  0.558  0.859-  85 1.28 104 1.28  66 1.50
  66  0.464  0.524  0.931-  56 1.40  37 1.40  65 1.50
  67  0.130  0.565  0.859-  86 1.28 103 1.28  68 1.50
  68  0.064  0.531  0.931-  38 1.40  55 1.40  67 1.50
  69  0.437  0.875  0.640-  87 1.28  93 1.28  70 1.49
  70  0.469  0.941  0.568-  39 1.40  45 1.40  69 1.49
  71  0.127  0.563  0.640-  95 1.27  88 1.28  72 1.50
  72  0.061  0.530  0.568-  47 1.40  40 1.40  71 1.50
  73  0.436  0.564  0.639-  89 1.28  94 1.28  74 1.50
  74  0.469  0.530  0.568-  46 1.40  41 1.40  73 1.50
  75  0.567  0.131  0.140-  90 1.28  96 1.28  76 1.50
  76  0.533  0.064  0.068-  48 1.40  42 1.40  75 1.50
  77  0.875  0.438  0.139-  91 1.28  98 1.28  78 1.50
  78  0.942  0.471  0.067-  50 1.40  43 1.40  77 1.50
  79  0.561  0.435  0.141-  97 1.28  92 1.28  80 1.50
  80  0.526  0.466  0.068-  44 1.40  49 1.40  79 1.50
  81  0.654  0.154  0.332-  57 1.28   1 2.01
  82  0.502  0.342  0.334-  59 1.28   2 1.95
  83  0.848  0.504  0.331-  61 1.28   3 2.04
  84  0.345  0.846  0.833-  63 1.28   4 2.03
  85  0.498  0.651  0.832-  65 1.28   5 2.00
  86  0.161  0.500  0.834-  67 1.28   6 1.96
  87  0.502  0.847  0.667-  69 1.28   5 2.04
  88  0.154  0.656  0.668-  71 1.28   4 1.99
  89  0.340  0.501  0.664-  73 1.28   6 1.96
  90  0.504  0.161  0.165-  75 1.28   2 1.96
  91  0.848  0.345  0.167-  77 1.28   1 2.03
  92  0.654  0.503  0.168-  79 1.28   3 1.99
  93  0.345  0.848  0.669-  69 1.28   4 2.01
  94  0.504  0.655  0.669-  73 1.28   5 1.99
  95  0.153  0.496  0.668-  71 1.27   6 1.95
  96  0.658  0.151  0.170-  75 1.28   1 1.99
  97  0.495  0.342  0.168-  79 1.28   2 1.95
  98  0.848  0.503  0.167-  77 1.28   3 2.03
  99  0.494  0.153  0.331-  57 1.28   2 1.97
 100  0.848  0.344  0.331-  61 1.28   1 2.01
 101  0.657  0.505  0.331-  59 1.28   3 2.00
 102  0.504  0.848  0.831-  63 1.28   5 2.02
 103  0.152  0.655  0.830-  67 1.28   4 1.99
 104  0.340  0.491  0.829-  65 1.28   6 1.97
 105  0.657  0.329  0.249-   1 1.81   3 1.83   2 1.88
 106  0.329  0.655  0.750-   4 1.81   5 1.83   6 1.87
 107  0.362  0.181  0.249-  31 0.98   2 1.80
 108  0.180  0.359  0.747-  32 0.98   6 1.79
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
  0.000000  0.500000 -0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034833  0.020043  0.000018      1.000000
  0.000000  0.040364  0.000051      1.000000
  0.034833  0.060406  0.000069      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    290
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19061
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  140
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  280
   support grid    NGXF=   216 NGYF=  216 NGZF=  280
   ions per type =               6  26  48  28
 NGX,Y,Z   is equivalent  to a cutoff of  12.51, 12.56, 13.42 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.02, 25.13, 26.84 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   107 NGY =  106 NGZ =  129
 SYSTEM =  unknown system                          
 POSCAR =  Fe  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  26.69 26.57 32.24*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.471E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   8.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     434.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.55       192.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.851566  1.609226  9.866456  0.725164
  Thomas-Fermi vector in A             =   1.967718
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           73
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      520.00
  volume of cell :     3083.61
      direct lattice vectors                 reciprocal lattice vectors
    14.354400000  0.000000000  0.000000000     0.069665050  0.040085072  0.000036922
    -7.127646860 12.387351646  0.000000000     0.000000000  0.080727506  0.000102027
     0.003420208 -0.021917417 17.341885813     0.000000000  0.000000000  0.057663856

  length of vectors
    14.354400000 14.291600000 17.341900000     0.080374334  0.080727570  0.057663856


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3083.61
      direct lattice vectors                 reciprocal lattice vectors
    14.354400000  0.000000000  0.000000000     0.069665050  0.040085072  0.000036922
    -7.127646860 12.387351646  0.000000000     0.000000000  0.080727506  0.000102027
     0.003420208 -0.021917417 17.341885813     0.000000000  0.000000000  0.057663856

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03483253  0.02004254  0.00001846       0.250
   0.00000000  0.04036375  0.00005101       0.250
   0.03483253  0.06040629  0.00006947       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000 -0.00000000  0.00000000       0.250
   0.00000000  0.50000000 -0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.73679881  0.26290236  0.25015076
   0.50622318  0.25392969  0.24921882
   0.73651019  0.47660589  0.24849690
   0.26257732  0.73542601  0.74952500
   0.47524720  0.73571193  0.75008377
   0.25162039  0.50422197  0.74825895
   0.67403057  0.05521964  0.43776105
   0.37776499  0.32217791  0.43816426
   0.94875565  0.62439795  0.43868022
   0.32504322  0.94745982  0.93971497
   0.61657944  0.67084754  0.93687898
   0.05631268  0.37663182  0.93837218
   0.62132359  0.94671102  0.55967561
   0.05676397  0.67796731  0.56087348
   0.32175547  0.37708289  0.55913177
   0.38065855  0.05826253  0.06097540
   0.94697444  0.32268515  0.05987957
   0.67226405  0.61921190  0.05914679
   0.32282219  0.94850872  0.56234790
   0.62221915  0.67610582  0.56149789
   0.05407208  0.37581876  0.56101072
   0.67997158  0.05812671  0.05972690
   0.37252979  0.31987279  0.06342029
   0.94948933  0.62452405  0.06029867
   0.37571603  0.05736989  0.44079219
   0.94620095  0.32252422  0.43861431
   0.67769815  0.62150423  0.44036466
   0.62490727  0.94826822  0.93821483
   0.05877638  0.67869693  0.93884577
   0.31649103  0.37149223  0.94124800
   0.34047958  0.12624474  0.28880028
   0.21419854  0.33685449  0.78513752
   0.59722566  0.03121230  0.46537727
   0.43075982  0.39947398  0.46561820
   0.97235606  0.57070503  0.46592187
   0.40276061  0.97247829  0.96628506
   0.56375814  0.59397251  0.96477766
   0.03260901  0.43036661  0.96549572
   0.56813261  0.97131406  0.53314267
   0.03199531  0.60019877  0.53382080
   0.39967120  0.42990236  0.53283848
   0.43336424  0.03359715  0.03365154
   0.97204840  0.40050643  0.03295553
   0.59459943  0.56542750  0.03281657
   0.39958841  0.97234489  0.53466165
   0.56914718  0.59868965  0.53420093
   0.03045653  0.42948886  0.53376746
   0.60250515  0.03356040  0.03295130
   0.42539638  0.39640156  0.03509525
   0.97345147  0.57097563  0.03317518
   0.42879853  0.03236394  0.46690344
   0.97085022  0.40013103  0.46586826
   0.59999228  0.56839788  0.46681204
   0.57201746  0.97278550  0.96542755
   0.03390566  0.60087790  0.96568933
   0.39456856  0.42509644  0.96705513
   0.56114926  0.12775375  0.35913545
   0.52764052  0.06189908  0.43155669
   0.56599619  0.43621709  0.35990976
   0.53110512  0.46851025  0.43193604
   0.87509074  0.43782377  0.35954280
   0.94132447  0.47045725  0.43146748
   0.43805519  0.87429484  0.86019124
   0.47187151  0.94171344  0.93168211
   0.43149323  0.55761826  0.85865089
   0.46357531  0.52393117  0.93113867
   0.13020869  0.56470891  0.85920005
   0.06389024  0.53075352  0.93134767
   0.43696783  0.87464675  0.63990506
   0.46903123  0.94131119  0.56817549
   0.12740847  0.56275735  0.64045921
   0.06130367  0.52969219  0.56823076
   0.43550477  0.56438114  0.63942466
   0.46867982  0.52977065  0.56772982
   0.56748712  0.13059066  0.13990580
   0.53337462  0.06426072  0.06756041
   0.87497982  0.43756716  0.13888260
   0.94204732  0.47058224  0.06731655
   0.56091169  0.43486053  0.14057360
   0.52578825  0.46631127  0.06843144
   0.65398670  0.15416631  0.33234076
   0.50201872  0.34159142  0.33408705
   0.84845369  0.50360367  0.33129389
   0.34480603  0.84575952  0.83302758
   0.49785297  0.65104798  0.83245868
   0.16059587  0.50043059  0.83360062
   0.50227648  0.84683604  0.66681271
   0.15367778  0.65597406  0.66809706
   0.34043546  0.50102428  0.66381499
   0.50366250  0.16145116  0.16509832
   0.84752350  0.34466296  0.16706429
   0.65356638  0.50279429  0.16766338
   0.34503618  0.84827175  0.66897923
   0.50434545  0.65467787  0.66945412
   0.15276578  0.49564600  0.66760708
   0.65750491  0.15134171  0.16960870
   0.49536814  0.34218531  0.16814510
   0.84777279  0.50345396  0.16665117
   0.49438393  0.15284872  0.33059339
   0.84761936  0.34448006  0.33149869
   0.65669532  0.50500476  0.33101033
   0.50378084  0.84792478  0.83133048
   0.15162481  0.65548112  0.83002180
   0.34018141  0.49052481  0.82934553
   0.65732088  0.32925172  0.24906076
   0.32850945  0.65544944  0.75033333
   0.36190415  0.18145975  0.24864957
   0.17951255  0.35939564  0.74651007
 
 position of ions in cartesian coordinates  (Angst):
   8.70328520  3.25118131  4.33808595
   5.45746123  3.14005417  4.32192434
   7.17593335  5.89843833  4.30940478
  -1.47015343  9.09355298 12.99817691
   1.58055906  9.09708245 13.00786712
   0.02050276  6.22957493 12.97622121
   9.28321546  0.67443056  7.59160218
   3.12771796  3.98132761  7.59859459
   9.16983041  7.72502222  7.60754223
  -2.08414469 11.71592189 16.29642971
   4.07226786  8.28949045 16.24724825
  -1.87295448  4.64490406 16.27314314
   2.17281974 11.71497562  9.70583045
  -4.01558058  8.38592664  9.72660377
   1.93280540  4.65880365  9.69639938
   5.04905886  0.72038203  1.05742849
  11.29346889  3.99590206  1.03842469
   5.23662558  7.66909924  1.02571685
  -2.12479298 11.73718584  9.75217310
   4.11445950  8.36285402  9.73743221
  -1.90061236  4.64310327  9.72898381
   9.34648163  0.71872700  1.03577703
   3.06771826  3.96098677  1.09982745
   9.17816901  7.73487737  1.04569259
   4.98577341  0.70099999  7.64416782
  11.28480835  3.98560768  7.60639920
   5.29959372  7.68913980  7.63675360
   2.21445687 11.72596863 16.27041453
  -3.99060126  8.38668044 16.28135607
   1.89839270  4.58117515 16.32301541
   3.98854000  1.55750818  5.00834150
   0.67639692  4.15552689 13.61576526
   8.35193742  0.37643783  8.07051941
   3.33758181  4.93821957  8.07469760
   9.89139753  7.05931206  8.07996385
  -1.14678997 12.02525207 16.75720518
   3.86208328  7.33660094 16.73106403
  -2.59611621  5.30994131 16.74351648
   1.23384263 12.02032369  9.24569937
  -3.81690562  7.42317322  9.25745929
   2.67467044  5.31367324  9.24042404
   5.98133012  0.41544219  0.58358116
  11.09861587  4.96049171  0.57151108
   4.50506270  7.00342999  0.56910128
  -1.19285050 12.03305965  9.27204130
   3.90434504  7.40447089  9.26405154
  -2.62223409  5.30853068  9.25653439
   8.40950595  0.41500233  0.57143763
   3.28101954  4.90959629  0.60861790
   9.90371267  7.07214874  0.57532014
   5.92606386  0.39067017  8.09698621
  11.08557315  4.94635313  8.07903415
   4.56278642  7.03071307  8.09540110
   1.28059795 12.02907636 16.74233442
  -3.79284718  7.42212049 16.74687409
   2.63716519  5.24462377 16.77055962
   7.14560560  1.57465936  6.22808593
   7.13424424  0.75730708  7.48400685
   5.01656528  5.39568625  6.24151390
   4.28579696  5.79413433  7.49058556
   9.44197906  5.41559677  6.23515016
  10.16037060  5.81826270  7.48245981
   0.05929661 10.81134440 14.91733828
   0.06441809 11.64491548 16.15712482
   2.22225721  6.88859404 14.89062576
   2.92313378  6.46971145 16.14770044
  -2.15303943  6.97641638 14.90014921
  -2.86273216  6.55421779 16.15132488
   0.04042654 10.82053174 11.09716047
   0.02527143 11.64789983  9.85323452
  -2.18007299  6.95703598 11.10677049
  -2.89353805  6.54902927  9.85419298
   2.23088716  6.97717307 11.08882943
   2.95354120  6.55001218  9.84550565
   7.21561151  1.61460607  2.42623039
   7.19847600  0.79453935  1.17162490
   9.44146115  5.41725429  2.40848627
  10.16861034  5.82779226  1.16739591
   4.95249922  5.38368931  2.43781125
   4.22390689  5.77486180  1.18673019
   8.28988039  1.90242826  5.76341559
   4.77257706  4.22409078  5.79369950
   8.59066771  6.23105461  5.74526080
  -1.07594244 10.45846275 14.44626916
   2.50878778  8.04651487 14.43640344
  -1.25878409  6.18073932 14.45620684
   1.17620982 10.47544106 11.56378984
  -2.46731412  8.11113841 11.58606289
   1.31789310  6.19181481 11.51180382
   6.07957085  1.99633378  2.86311620
   9.70962694  4.26579965  2.89720993
   5.79838653  6.22461498  2.90759925
  -1.09110607 10.49317814 11.60136135
   2.57555337  8.09505224 11.60959692
  -1.33764520  6.12510909 11.57756582
   8.35995831  1.87100556  2.94133474
   4.67231149  4.23508451  2.91595319
   8.58139778  6.23280863  2.89004552
   6.00826376  1.88614507  5.73311274
   9.71286882  4.25993009  5.74881242
   5.82810386  6.24841662  5.74034334
   1.19060660 10.48532177 14.41683824
  -2.49271584  8.10148314 14.39414334
   1.38964891  6.05812615 14.38241543
   7.08950870  4.07309809  4.31918319
   0.04631016  8.10283730 13.01219489
   3.90238632  2.24235593  4.31205240
   0.01770293  4.43559857 12.94589232
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   83113
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   83080
 k-point  3 :   0.0000 0.5000-0.0000  plane waves:   83004
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   83028

 maximum and minimum number of plane-waves per node :      8338     8277

 maximum number of plane-waves:     83113
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   32
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -32

 NGX is ok and might be reduce to 108
 NGY is ok and might be reduce to 108
 NGZ is ok and might be reduce to 130

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   199040. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33505. kBytes
   fftplans  :      10677. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      93651. kBytes
 
     INWAV:  cpu time   12.4112: real time   12.5925
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 182585 points

 charge density for first step will be calculated from the start-wavefunctions


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          768 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0053: real time    0.0053


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4745: real time    0.4763
    SETDIJ:  cpu time    0.0244: real time    0.0245
    TRIAL :  cpu time   15.6756: real time   15.7495
    CORREC:  cpu time    5.2392: real time    5.2420
    CHARGE:  cpu time    1.3357: real time    1.3365
    --------------------------------------------
      LOOP:  cpu time   22.7875: real time   22.8670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7720300E+03  (-0.1045671E-06)
 number of electron     433.9999997 magnetization       1.9999996
 augmentation part       47.7314434 magnetization       1.4748246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       311.87581624
  Ewald energy   TEWEN  =     19984.27294800
  -Hartree energ DENC   =    -40747.28185339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1553.78099528
  PAW double counting   =     38695.33010158   -38843.90420812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4785.81161226
  atomic energy  EATOM  =     23059.70782870
  ---------------------------------------------------
  free energy    TOTEN  =      -772.02998397 eV

  energy without entropy =     -772.02998397  energy(sigma->0) =     -772.02998397


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5501: real time    0.5505
    SETDIJ:  cpu time    0.0296: real time    0.0296
    TRIAL :  cpu time   15.8568: real time   15.8794
    CORREC:  cpu time    5.2298: real time    5.2328
    CHARGE:  cpu time    1.2869: real time    1.2878
    --------------------------------------------
      LOOP:  cpu time   22.9543: real time   22.9814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049375E-06  (-0.3834438E-07)
 number of electron     433.9999997 magnetization       1.9999996
 augmentation part       47.7314345 magnetization       1.4748230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       311.87581624
  Ewald energy   TEWEN  =     19984.27294800
  -Hartree energ DENC   =    -40747.28094557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1553.78064327
  PAW double counting   =     38695.31927596   -38843.89408486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4785.81146582
  atomic energy  EATOM  =     23059.70782870
  ---------------------------------------------------
  free energy    TOTEN  =      -772.02998407 eV

  energy without entropy =     -772.02998407  energy(sigma->0) =     -772.02998407


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9984


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9377       2 -52.8901       3 -53.7370       4 -53.9520       5 -53.6498
       6 -52.9050       7 -40.3277       8 -40.2286       9 -40.2933      10 -40.3103
      11 -40.2519      12 -40.2838      13 -40.3243      14 -40.2872      15 -40.1935
      16 -40.2427      17 -40.3056      18 -40.2547      19 -40.3506      20 -40.2764
      21 -40.1731      22 -40.3190      23 -40.1614      24 -40.3172      25 -40.4117
      26 -40.2649      27 -40.2734      28 -40.3228      29 -40.3132      30 -40.3160
      31 -41.9487      32 -41.9491      33 -57.2202      34 -57.1336      35 -57.1719
      36 -57.1998      37 -57.1330      38 -57.1922      39 -57.2205      40 -57.1652
      41 -57.1253      42 -57.1773      43 -57.2001      44 -57.1299      45 -57.2386
      46 -57.1563      47 -57.1199      48 -57.2032      49 -57.1051      50 -57.2040
      51 -57.2553      52 -57.1537      53 -57.1543      54 -57.2087      55 -57.2019
      56 -57.1560      57 -60.1358      58 -57.5819      59 -60.0677      60 -57.4977
      61 -60.0853      62 -57.4812      63 -60.1166      64 -57.5207      65 -60.0551
      66 -57.4828      67 -60.1133      68 -57.5517      69 -60.0869      70 -57.5366
      71 -60.0241      72 -57.4944      73 -60.0734      74 -57.4953      75 -60.1173
      76 -57.5478      77 -60.1031      78 -57.5184      79 -59.9827      80 -57.4587
      81 -78.9090      82 -79.0376      83 -78.8099      84 -78.8565      85 -78.8286
      86 -79.0624      87 -78.8075      88 -78.8654      89 -79.0221      90 -79.0549
      91 -78.8428      92 -78.8242      93 -78.8640      94 -78.8842      95 -78.9388
      96 -78.9184      97 -78.9140      98 -78.8540      99 -79.0797     100 -78.8668
     101 -78.8661     102 -78.8745     103 -78.9054     104 -79.0154     105 -79.5004
     106 -79.5015     107 -77.9612     108 -77.9720
 
 
 
 E-fermi :  -2.9158     XC(G=0):  -4.0471     alpha+bet : -2.7745


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4356      1.00000
      2     -25.4338      1.00000
      3     -25.3358      1.00000
      4     -25.3330      1.00000
      5     -25.3210      1.00000
      6     -25.3124      1.00000
      7     -25.2737      1.00000
      8     -25.2690      1.00000
      9     -25.2362      1.00000
     10     -25.2231      1.00000
     11     -25.2123      1.00000
     12     -25.1971      1.00000
     13     -23.2530      1.00000
     14     -23.2515      1.00000
     15     -23.1698      1.00000
     16     -23.1637      1.00000
     17     -23.1137      1.00000
     18     -23.1028      1.00000
     19     -23.0696      1.00000
     20     -23.0463      1.00000
     21     -23.0198      1.00000
     22     -23.0180      1.00000
     23     -22.9676      1.00000
     24     -22.9569      1.00000
     25     -22.3085      1.00000
     26     -22.3024      1.00000
     27     -21.7798      1.00000
     28     -21.7671      1.00000
     29     -19.7819      1.00000
     30     -19.7475      1.00000
     31     -19.7433      1.00000
     32     -19.7000      1.00000
     33     -19.6847      1.00000
     34     -19.6736      1.00000
     35     -17.4603      1.00000
     36     -17.4255      1.00000
     37     -17.4158      1.00000
     38     -17.3800      1.00000
     39     -17.3685      1.00000
     40     -17.3441      1.00000
     41     -16.8689      1.00000
     42     -16.8301      1.00000
     43     -16.8268      1.00000
     44     -16.7840      1.00000
     45     -16.7625      1.00000
     46     -16.7582      1.00000
     47     -14.8211      1.00000
     48     -14.6991      1.00000
     49     -14.6634      1.00000
     50     -14.6488      1.00000
     51     -14.6025      1.00000
     52     -14.5930      1.00000
     53     -13.3542      1.00000
     54     -13.3197      1.00000
     55     -13.3118      1.00000
     56     -13.2729      1.00000
     57     -13.2580      1.00000
     58     -13.2464      1.00000
     59     -13.0205      1.00000
     60     -12.6754      1.00000
     61     -12.6454      1.00000
     62     -12.6074      1.00000
     63     -12.5494      1.00000
     64     -12.4902      1.00000
     65     -12.1161      1.00000
     66     -11.9821      1.00000
     67     -11.9421      1.00000
     68     -11.9351      1.00000
     69     -11.8988      1.00000
     70     -11.8850      1.00000
     71     -11.2364      1.00000
     72     -11.1864      1.00000
     73     -11.1665      1.00000
     74     -11.1225      1.00000
     75     -11.0877      1.00000
     76     -11.0790      1.00000
     77     -10.9182      1.00000
     78     -10.8756      1.00000
     79     -10.7859      1.00000
     80     -10.7025      1.00000
     81     -10.6696      1.00000
     82     -10.6363      1.00000
     83     -10.5971      1.00000
     84     -10.5151      1.00000
     85     -10.4563      1.00000
     86     -10.3304      1.00000
     87     -10.2751      1.00000
     88     -10.2553      1.00000
     89     -10.2445      1.00000
     90     -10.1718      1.00000
     91     -10.1542      1.00000
     92     -10.0980      1.00000
     93      -9.9559      1.00000
     94      -9.9241      1.00000
     95      -9.6613      1.00000
     96      -9.6252      1.00000
     97      -9.6042      1.00000
     98      -9.5600      1.00000
     99      -9.4594      1.00000
    100      -9.4178      1.00000
    101      -9.4045      1.00000
    102      -9.3680      1.00000
    103      -9.3380      1.00000
    104      -9.2507      1.00000
    105      -9.2178      1.00000
    106      -9.1886      1.00000
    107      -9.1679      1.00000
    108      -9.1497      1.00000
    109      -9.1406      1.00000
    110      -9.1274      1.00000
    111      -9.1138      1.00000
    112      -9.1065      1.00000
    113      -9.0965      1.00000
    114      -9.0571      1.00000
    115      -9.0506      1.00000
    116      -9.0354      1.00000
    117      -9.0155      1.00000
    118      -8.9854      1.00000
    119      -8.9576      1.00000
    120      -8.9511      1.00000
    121      -8.9199      1.00000
    122      -8.8878      1.00000
    123      -8.5820      1.00000
    124      -8.5394      1.00000
    125      -8.5284      1.00000
    126      -8.5246      1.00000
    127      -8.4969      1.00000
    128      -8.4835      1.00000
    129      -8.4595      1.00000
    130      -8.4452      1.00000
    131      -8.0470      1.00000
    132      -8.0184      1.00000
    133      -7.8585      1.00000
    134      -7.8471      1.00000
    135      -7.7395      1.00000
    136      -7.7174      1.00000
    137      -7.6992      1.00000
    138      -7.4813      1.00000
    139      -7.4477      1.00000
    140      -7.3458      1.00000
    141      -7.3230      1.00000
    142      -7.2541      1.00000
    143      -7.2248      1.00000
    144      -7.1412      1.00000
    145      -7.1234      1.00000
    146      -7.0692      1.00000
    147      -7.0080      1.00000
    148      -6.8934      1.00000
    149      -6.8798      1.00000
    150      -6.7922      1.00000
    151      -6.6330      1.00000
    152      -6.6005      1.00000
    153      -6.5780      1.00000
    154      -6.5662      1.00000
    155      -6.5507      1.00000
    156      -6.5240      1.00000
    157      -6.5079      1.00000
    158      -6.4995      1.00000
    159      -6.4716      1.00000
    160      -6.4360      1.00000
    161      -6.4303      1.00000
    162      -6.4209      1.00000
    163      -6.3586      1.00000
    164      -6.3044      1.00000
    165      -6.2425      1.00000
    166      -6.2091      1.00000
    167      -6.1627      1.00000
    168      -6.1453      1.00000
    169      -5.9807      1.00000
    170      -5.9558      1.00000
    171      -5.8742      1.00000
    172      -5.7742      1.00000
    173      -5.7040      1.00000
    174      -5.6959      1.00000
    175      -5.6831      1.00000
    176      -5.6749      1.00000
    177      -5.6522      1.00000
    178      -5.6271      1.00000
    179      -5.6087      1.00000
    180      -5.5510      1.00000
    181      -5.5169      1.00000
    182      -5.4931      1.00000
    183      -5.4622      1.00000
    184      -5.4318      1.00000
    185      -5.3888      1.00000
    186      -5.3832      1.00000
    187      -5.2252      1.00000
    188      -5.2101      1.00000
    189      -5.1629      1.00000
    190      -5.1175      1.00000
    191      -5.0686      1.00000
    192      -5.0195      1.00000
    193      -4.9994      1.00000
    194      -4.9966      1.00000
    195      -4.9275      1.00000
    196      -4.9231      1.00000
    197      -4.8903      1.00000
    198      -4.8430      1.00000
    199      -4.7958      1.00000
    200      -4.7802      1.00000
    201      -4.7564      1.00000
    202      -4.7435      1.00000
    203      -4.7277      1.00000
    204      -4.7064      1.00000
    205      -4.6943      1.00000
    206      -4.6702      1.00000
    207      -4.6476      1.00000
    208      -4.6302      1.00000
    209      -4.3950      1.00000
    210      -4.3226      1.00000
    211      -3.7602      1.00000
    212      -3.7491      1.00000
    213      -3.6855      1.00000
    214      -3.6303      1.00000
    215      -3.6053      1.00000
    216      -3.5585      1.00000
    217      -3.4413      1.00000
    218      -3.4031      1.00000
    219      -2.6608      0.00000
    220      -2.6171      0.00000
    221      -2.5508      0.00000
    222      -2.4876      0.00000
    223      -2.4035      0.00000
    224      -2.3988      0.00000
    225      -1.8993      0.00000
    226      -1.8715      0.00000
    227      -1.5483      0.00000
    228      -1.5308      0.00000
    229      -1.0759      0.00000
    230      -1.0465      0.00000
    231      -1.0040      0.00000
    232      -0.9775      0.00000
    233      -0.9696      0.00000
    234      -0.9611      0.00000
    235      -0.9287      0.00000
    236      -0.8454      0.00000
    237      -0.8109      0.00000
    238      -0.7265      0.00000
    239       0.3950      0.00000
    240       0.4150      0.00000
    241       0.4463      0.00000
    242       0.4643      0.00000
    243       0.5380      0.00000
    244       0.5478      0.00000
    245       0.7074      0.00000
    246       0.7240      0.00000
    247       0.8442      0.00000
    248       0.9049      0.00000
    249       0.9715      0.00000
    250       1.0530      0.00000
    251       1.0711      0.00000
    252       1.3919      0.00000
    253       1.6062      0.00000
    254       1.7623      0.00000
    255       1.8259      0.00000
    256       1.9242      0.00000
    257       1.9574      0.00000
    258       2.0441      0.00000
    259       2.1082      0.00000
    260       2.1729      0.00000
    261       2.2154      0.00000
    262       2.2393      0.00000
    263       2.3026      0.00000
    264       2.3375      0.00000
    265       2.3827      0.00000
    266       2.4933      0.00000
    267       2.5290      0.00000
    268       2.5854      0.00000
    269       2.6159      0.00000
    270       2.6311      0.00000
    271       2.6593      0.00000
    272       2.7002      0.00000
    273       2.7346      0.00000
    274       2.7941      0.00000
    275       2.8158      0.00000
    276       2.8346      0.00000
    277       2.8474      0.00000
    278       3.0286      0.00000
    279       3.1076      0.00000
    280       3.2373      0.00000
    281       4.9149      0.00000
    282       6.9309      0.00000
    283       7.8884      0.00000
    284       8.6829      0.00000
    285       9.2664      0.00000
    286       9.3060      0.00000
    287       9.6110      0.00000
    288       9.8949      0.00000
    289       9.3055      0.00000
    290       8.0506      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4353      1.00000
      2     -25.4342      1.00000
      3     -25.3358      1.00000
      4     -25.3330      1.00000
      5     -25.3210      1.00000
      6     -25.3124      1.00000
      7     -25.2737      1.00000
      8     -25.2691      1.00000
      9     -25.2362      1.00000
     10     -25.2231      1.00000
     11     -25.2123      1.00000
     12     -25.1971      1.00000
     13     -23.2530      1.00000
     14     -23.2516      1.00000
     15     -23.1698      1.00000
     16     -23.1637      1.00000
     17     -23.1137      1.00000
     18     -23.1028      1.00000
     19     -23.0695      1.00000
     20     -23.0463      1.00000
     21     -23.0198      1.00000
     22     -23.0180      1.00000
     23     -22.9676      1.00000
     24     -22.9569      1.00000
     25     -22.3085      1.00000
     26     -22.3024      1.00000
     27     -21.7798      1.00000
     28     -21.7671      1.00000
     29     -19.7819      1.00000
     30     -19.7472      1.00000
     31     -19.7436      1.00000
     32     -19.6999      1.00000
     33     -19.6848      1.00000
     34     -19.6736      1.00000
     35     -17.4579      1.00000
     36     -17.4245      1.00000
     37     -17.4177      1.00000
     38     -17.3794      1.00000
     39     -17.3706      1.00000
     40     -17.3442      1.00000
     41     -16.8689      1.00000
     42     -16.8298      1.00000
     43     -16.8272      1.00000
     44     -16.7840      1.00000
     45     -16.7626      1.00000
     46     -16.7582      1.00000
     47     -14.7872      1.00000
     48     -14.7244      1.00000
     49     -14.6750      1.00000
     50     -14.6477      1.00000
     51     -14.6053      1.00000
     52     -14.5929      1.00000
     53     -13.3549      1.00000
     54     -13.3187      1.00000
     55     -13.3142      1.00000
     56     -13.2692      1.00000
     57     -13.2679      1.00000
     58     -13.2468      1.00000
     59     -12.9350      1.00000
     60     -12.7628      1.00000
     61     -12.6491      1.00000
     62     -12.5966      1.00000
     63     -12.5438      1.00000
     64     -12.5121      1.00000
     65     -12.0607      1.00000
     66     -11.9958      1.00000
     67     -11.9610      1.00000
     68     -11.9346      1.00000
     69     -11.9002      1.00000
     70     -11.8875      1.00000
     71     -11.2887      1.00000
     72     -11.2284      1.00000
     73     -11.1962      1.00000
     74     -11.0824      1.00000
     75     -10.9625      1.00000
     76     -10.9547      1.00000
     77     -10.9168      1.00000
     78     -10.9014      1.00000
     79     -10.8013      1.00000
     80     -10.7941      1.00000
     81     -10.7634      1.00000
     82     -10.6594      1.00000
     83     -10.5951      1.00000
     84     -10.4773      1.00000
     85     -10.3548      1.00000
     86     -10.3097      1.00000
     87     -10.2893      1.00000
     88     -10.2755      1.00000
     89     -10.2276      1.00000
     90     -10.2087      1.00000
     91     -10.1678      1.00000
     92     -10.1193      1.00000
     93      -9.9556      1.00000
     94      -9.9214      1.00000
     95      -9.6532      1.00000
     96      -9.6369      1.00000
     97      -9.6087      1.00000
     98      -9.5782      1.00000
     99      -9.4330      1.00000
    100      -9.4198      1.00000
    101      -9.3858      1.00000
    102      -9.3570      1.00000
    103      -9.3144      1.00000
    104      -9.2881      1.00000
    105      -9.2115      1.00000
    106      -9.2034      1.00000
    107      -9.1597      1.00000
    108      -9.1410      1.00000
    109      -9.1288      1.00000
    110      -9.1281      1.00000
    111      -9.1070      1.00000
    112      -9.0867      1.00000
    113      -9.0747      1.00000
    114      -9.0679      1.00000
    115      -9.0612      1.00000
    116      -9.0323      1.00000
    117      -9.0219      1.00000
    118      -8.9875      1.00000
    119      -8.9758      1.00000
    120      -8.9699      1.00000
    121      -8.9253      1.00000
    122      -8.8981      1.00000
    123      -8.5834      1.00000
    124      -8.5484      1.00000
    125      -8.5330      1.00000
    126      -8.5286      1.00000
    127      -8.4919      1.00000
    128      -8.4765      1.00000
    129      -8.4630      1.00000
    130      -8.4328      1.00000
    131      -8.0224      1.00000
    132      -7.9758      1.00000
    133      -7.9314      1.00000
    134      -7.8787      1.00000
    135      -7.7297      1.00000
    136      -7.7178      1.00000
    137      -7.5975      1.00000
    138      -7.4907      1.00000
    139      -7.4681      1.00000
    140      -7.4288      1.00000
    141      -7.3134      1.00000
    142      -7.2548      1.00000
    143      -7.1714      1.00000
    144      -7.1368      1.00000
    145      -7.1323      1.00000
    146      -7.0936      1.00000
    147      -6.9897      1.00000
    148      -6.9025      1.00000
    149      -6.8776      1.00000
    150      -6.7962      1.00000
    151      -6.6334      1.00000
    152      -6.6030      1.00000
    153      -6.5791      1.00000
    154      -6.5631      1.00000
    155      -6.5565      1.00000
    156      -6.5195      1.00000
    157      -6.5126      1.00000
    158      -6.4923      1.00000
    159      -6.4746      1.00000
    160      -6.4478      1.00000
    161      -6.4253      1.00000
    162      -6.4178      1.00000
    163      -6.3597      1.00000
    164      -6.2691      1.00000
    165      -6.2403      1.00000
    166      -6.2350      1.00000
    167      -6.1600      1.00000
    168      -6.1494      1.00000
    169      -5.9722      1.00000
    170      -5.9624      1.00000
    171      -5.8753      1.00000
    172      -5.7775      1.00000
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    176      -5.6736      1.00000
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    184      -5.4385      1.00000
    185      -5.3993      1.00000
    186      -5.3811      1.00000
    187      -5.2188      1.00000
    188      -5.2056      1.00000
    189      -5.1639      1.00000
    190      -5.1213      1.00000
    191      -5.0518      1.00000
    192      -5.0400      1.00000
    193      -4.9965      1.00000
    194      -4.9867      1.00000
    195      -4.9363      1.00000
    196      -4.9256      1.00000
    197      -4.8772      1.00000
    198      -4.8611      1.00000
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    225      -1.8995      0.00000
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    249       0.9629      0.00000
    250       1.0516      0.00000
    251       1.2277      0.00000
    252       1.2454      0.00000
    253       1.5908      0.00000
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    266       2.5514      0.00000
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    268       2.6557      0.00000
    269       2.6993      0.00000
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    272       2.7864      0.00000
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    274       2.8430      0.00000
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    277       3.0537      0.00000
    278       3.0629      0.00000
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    281       5.8068      0.00000
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    287       8.4047      0.00000
    288       9.2446      0.00000
    289       8.4357      0.00000
    290       9.0422      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -25.4344      1.00000
      3     -25.3355      1.00000
      4     -25.3333      1.00000
      5     -25.3210      1.00000
      6     -25.3124      1.00000
      7     -25.2736      1.00000
      8     -25.2692      1.00000
      9     -25.2361      1.00000
     10     -25.2231      1.00000
     11     -25.2123      1.00000
     12     -25.1971      1.00000
     13     -23.2530      1.00000
     14     -23.2516      1.00000
     15     -23.1698      1.00000
     16     -23.1637      1.00000
     17     -23.1136      1.00000
     18     -23.1028      1.00000
     19     -23.0695      1.00000
     20     -23.0463      1.00000
     21     -23.0198      1.00000
     22     -23.0180      1.00000
     23     -22.9676      1.00000
     24     -22.9569      1.00000
     25     -22.3085      1.00000
     26     -22.3024      1.00000
     27     -21.7797      1.00000
     28     -21.7671      1.00000
     29     -19.7819      1.00000
     30     -19.7472      1.00000
     31     -19.7436      1.00000
     32     -19.7000      1.00000
     33     -19.6847      1.00000
     34     -19.6736      1.00000
     35     -17.4568      1.00000
     36     -17.4261      1.00000
     37     -17.4174      1.00000
     38     -17.3812      1.00000
     39     -17.3686      1.00000
     40     -17.3442      1.00000
     41     -16.8689      1.00000
     42     -16.8298      1.00000
     43     -16.8272      1.00000
     44     -16.7840      1.00000
     45     -16.7626      1.00000
     46     -16.7582      1.00000
     47     -14.7636      1.00000
     48     -14.7578      1.00000
     49     -14.6661      1.00000
     50     -14.6479      1.00000
     51     -14.6040      1.00000
     52     -14.5932      1.00000
     53     -13.3545      1.00000
     54     -13.3206      1.00000
     55     -13.3136      1.00000
     56     -13.2759      1.00000
     57     -13.2607      1.00000
     58     -13.2466      1.00000
     59     -12.9200      1.00000
     60     -12.7892      1.00000
     61     -12.6399      1.00000
     62     -12.5895      1.00000
     63     -12.5543      1.00000
     64     -12.5072      1.00000
     65     -12.0376      1.00000
     66     -12.0288      1.00000
     67     -11.9478      1.00000
     68     -11.9368      1.00000
     69     -11.9006      1.00000
     70     -11.8867      1.00000
     71     -11.2989      1.00000
     72     -11.2127      1.00000
     73     -11.1974      1.00000
     74     -11.0605      1.00000
     75     -11.0087      1.00000
     76     -10.9510      1.00000
     77     -10.9268      1.00000
     78     -10.8834      1.00000
     79     -10.8010      1.00000
     80     -10.7865      1.00000
     81     -10.7635      1.00000
     82     -10.6347      1.00000
     83     -10.6212      1.00000
     84     -10.4777      1.00000
     85     -10.3500      1.00000
     86     -10.3114      1.00000
     87     -10.2930      1.00000
     88     -10.2687      1.00000
     89     -10.2369      1.00000
     90     -10.2072      1.00000
     91     -10.1637      1.00000
     92     -10.1114      1.00000
     93      -9.9875      1.00000
     94      -9.9013      1.00000
     95      -9.6572      1.00000
     96      -9.6385      1.00000
     97      -9.5900      1.00000
     98      -9.5773      1.00000
     99      -9.4348      1.00000
    100      -9.4101      1.00000
    101      -9.3957      1.00000
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    105      -9.2521      1.00000
    106      -9.1924      1.00000
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    110      -9.1132      1.00000
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    114      -9.0648      1.00000
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    150      -6.8119      1.00000
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    219      -2.6355      0.00000
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    224      -2.4012      0.00000
    225      -1.8991      0.00000
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    239       0.4099      0.00000
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    242       0.4624      0.00000
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    250       1.0683      0.00000
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    263       2.5086      0.00000
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    266       2.5586      0.00000
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    269       2.6835      0.00000
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    276       3.0031      0.00000
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    280       3.1828      0.00000
    281       4.7592      0.00000
    282       7.3530      0.00000
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    285       9.0468      0.00000
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    287       8.0032      0.00000
    288       8.5601      0.00000
    289       9.6687      0.00000
    290       9.1897      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
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      1     -25.4350      1.00000
      2     -25.4345      1.00000
      3     -25.3354      1.00000
      4     -25.3334      1.00000
      5     -25.3210      1.00000
      6     -25.3124      1.00000
      7     -25.2736      1.00000
      8     -25.2691      1.00000
      9     -25.2361      1.00000
     10     -25.2232      1.00000
     11     -25.2123      1.00000
     12     -25.1971      1.00000
     13     -23.2530      1.00000
     14     -23.2515      1.00000
     15     -23.1698      1.00000
     16     -23.1637      1.00000
     17     -23.1136      1.00000
     18     -23.1028      1.00000
     19     -23.0695      1.00000
     20     -23.0463      1.00000
     21     -23.0198      1.00000
     22     -23.0180      1.00000
     23     -22.9676      1.00000
     24     -22.9569      1.00000
     25     -22.3085      1.00000
     26     -22.3024      1.00000
     27     -21.7798      1.00000
     28     -21.7671      1.00000
     29     -19.7819      1.00000
     30     -19.7475      1.00000
     31     -19.7433      1.00000
     32     -19.6999      1.00000
     33     -19.6848      1.00000
     34     -19.6736      1.00000
     35     -17.4587      1.00000
     36     -17.4245      1.00000
     37     -17.4157      1.00000
     38     -17.3808      1.00000
     39     -17.3703      1.00000
     40     -17.3443      1.00000
     41     -16.8689      1.00000
     42     -16.8301      1.00000
     43     -16.8268      1.00000
     44     -16.7839      1.00000
     45     -16.7626      1.00000
     46     -16.7582      1.00000
     47     -14.7852      1.00000
     48     -14.7074      1.00000
     49     -14.6951      1.00000
     50     -14.6486      1.00000
     51     -14.6039      1.00000
     52     -14.5931      1.00000
     53     -13.3563      1.00000
     54     -13.3206      1.00000
     55     -13.3085      1.00000
     56     -13.2748      1.00000
     57     -13.2669      1.00000
     58     -13.2469      1.00000
     59     -12.8837      1.00000
     60     -12.8114      1.00000
     61     -12.6580      1.00000
     62     -12.5867      1.00000
     63     -12.5752      1.00000
     64     -12.4889      1.00000
     65     -12.0379      1.00000
     66     -11.9880      1.00000
     67     -11.9808      1.00000
     68     -11.9390      1.00000
     69     -11.9008      1.00000
     70     -11.8855      1.00000
     71     -11.2966      1.00000
     72     -11.2326      1.00000
     73     -11.1541      1.00000
     74     -11.0435      1.00000
     75     -11.0191      1.00000
     76     -11.0084      1.00000
     77     -10.9300      1.00000
     78     -10.8825      1.00000
     79     -10.7902      1.00000
     80     -10.7718      1.00000
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     82     -10.6536      1.00000
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     84     -10.5032      1.00000
     85     -10.4033      1.00000
     86     -10.3417      1.00000
     87     -10.2550      1.00000
     88     -10.2399      1.00000
     89     -10.2091      1.00000
     90     -10.1680      1.00000
     91     -10.1572      1.00000
     92     -10.0968      1.00000
     93     -10.0321      1.00000
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     95      -9.6553      1.00000
     96      -9.6349      1.00000
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    100      -9.4123      1.00000
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    177      -5.6512      1.00000
    178      -5.6189      1.00000
    179      -5.5981      1.00000
    180      -5.5556      1.00000
    181      -5.5342      1.00000
    182      -5.4832      1.00000
    183      -5.4511      1.00000
    184      -5.4353      1.00000
    185      -5.4013      1.00000
    186      -5.3826      1.00000
    187      -5.2277      1.00000
    188      -5.1906      1.00000
    189      -5.1703      1.00000
    190      -5.1215      1.00000
    191      -5.0571      1.00000
    192      -5.0352      1.00000
    193      -4.9996      1.00000
    194      -4.9848      1.00000
    195      -4.9465      1.00000
    196      -4.9171      1.00000
    197      -4.8927      1.00000
    198      -4.8596      1.00000
    199      -4.7906      1.00000
    200      -4.7659      1.00000
    201      -4.7536      1.00000
    202      -4.7309      1.00000
    203      -4.7258      1.00000
    204      -4.7215      1.00000
    205      -4.6935      1.00000
    206      -4.6619      1.00000
    207      -4.6564      1.00000
    208      -4.6422      1.00000
    209      -4.3913      1.00000
    210      -4.3204      1.00000
    211      -3.7579      1.00000
    212      -3.7493      1.00000
    213      -3.6672      1.00000
    214      -3.6492      1.00000
    215      -3.6062      1.00000
    216      -3.5598      1.00000
    217      -3.4395      1.00000
    218      -3.4031      1.00000
    219      -2.6615      0.00000
    220      -2.6160      0.00000
    221      -2.5505      0.00000
    222      -2.4881      0.00000
    223      -2.4036      0.00000
    224      -2.3988      0.00000
    225      -1.8995      0.00000
    226      -1.8721      0.00000
    227      -1.5472      0.00000
    228      -1.5318      0.00000
    229      -1.0589      0.00000
    230      -1.0220      0.00000
    231      -0.9982      0.00000
    232      -0.9766      0.00000
    233      -0.9654      0.00000
    234      -0.9529      0.00000
    235      -0.9391      0.00000
    236      -0.8772      0.00000
    237      -0.8459      0.00000
    238      -0.7266      0.00000
    239       0.3988      0.00000
    240       0.4140      0.00000
    241       0.4800      0.00000
    242       0.4959      0.00000
    243       0.5036      0.00000
    244       0.5092      0.00000
    245       0.7921      0.00000
    246       0.8111      0.00000
    247       0.8278      0.00000
    248       0.8584      0.00000
    249       0.9562      0.00000
    250       1.0642      0.00000
    251       1.2181      0.00000
    252       1.2581      0.00000
    253       1.6161      0.00000
    254       1.6190      0.00000
    255       1.6991      0.00000
    256       1.7980      0.00000
    257       1.8356      0.00000
    258       1.8861      0.00000
    259       2.0230      0.00000
    260       2.1607      0.00000
    261       2.1968      0.00000
    262       2.2370      0.00000
    263       2.4927      0.00000
    264       2.5139      0.00000
    265       2.5410      0.00000
    266       2.5560      0.00000
    267       2.6086      0.00000
    268       2.6446      0.00000
    269       2.6531      0.00000
    270       2.7180      0.00000
    271       2.7319      0.00000
    272       2.7642      0.00000
    273       2.7793      0.00000
    274       2.8448      0.00000
    275       2.9764      0.00000
    276       2.9991      0.00000
    277       3.0434      0.00000
    278       3.1215      0.00000
    279       3.1661      0.00000
    280       3.2462      0.00000
    281       5.3457      0.00000
    282       7.0552      0.00000
    283       7.3474      0.00000
    284       7.7955      0.00000
    285       8.4843      0.00000
    286       8.2397      0.00000
    287       8.9908      0.00000
    288       8.8776      0.00000
    289       8.8267      0.00000
    290       8.8828      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4758      1.00000
      2     -25.4534      1.00000
      3     -25.3477      1.00000
      4     -25.3417      1.00000
      5     -25.3327      1.00000
      6     -25.3108      1.00000
      7     -25.2868      1.00000
      8     -25.2815      1.00000
      9     -25.2436      1.00000
     10     -25.2274      1.00000
     11     -25.2076      1.00000
     12     -25.1642      1.00000
     13     -23.3042      1.00000
     14     -23.2724      1.00000
     15     -23.1850      1.00000
     16     -23.1576      1.00000
     17     -23.1324      1.00000
     18     -23.1300      1.00000
     19     -23.0428      1.00000
     20     -23.0345      1.00000
     21     -23.0335      1.00000
     22     -22.9937      1.00000
     23     -22.9798      1.00000
     24     -22.9597      1.00000
     25     -22.3279      1.00000
     26     -22.3252      1.00000
     27     -21.5304      1.00000
     28     -21.5290      1.00000
     29     -19.7867      1.00000
     30     -19.7516      1.00000
     31     -19.7476      1.00000
     32     -19.7049      1.00000
     33     -19.6810      1.00000
     34     -19.6702      1.00000
     35     -17.4711      1.00000
     36     -17.4349      1.00000
     37     -17.4257      1.00000
     38     -17.3828      1.00000
     39     -17.3675      1.00000
     40     -17.3345      1.00000
     41     -16.8709      1.00000
     42     -16.8317      1.00000
     43     -16.8285      1.00000
     44     -16.7862      1.00000
     45     -16.7617      1.00000
     46     -16.7576      1.00000
     47     -14.8357      1.00000
     48     -14.7117      1.00000
     49     -14.6697      1.00000
     50     -14.6541      1.00000
     51     -14.6267      1.00000
     52     -14.5668      1.00000
     53     -13.3601      1.00000
     54     -13.3240      1.00000
     55     -13.3157      1.00000
     56     -13.2756      1.00000
     57     -13.2544      1.00000
     58     -13.2384      1.00000
     59     -13.0254      1.00000
     60     -12.6775      1.00000
     61     -12.6530      1.00000
     62     -12.6208      1.00000
     63     -12.5582      1.00000
     64     -12.4877      1.00000
     65     -12.1211      1.00000
     66     -11.9797      1.00000
     67     -11.9515      1.00000
     68     -11.9353      1.00000
     69     -11.9090      1.00000
     70     -11.8646      1.00000
     71     -11.2471      1.00000
     72     -11.1926      1.00000
     73     -11.1870      1.00000
     74     -11.1290      1.00000
     75     -11.0750      1.00000
     76     -11.0540      1.00000
     77     -10.9231      1.00000
     78     -10.8946      1.00000
     79     -10.7820      1.00000
     80     -10.7313      1.00000
     81     -10.6991      1.00000
     82     -10.6322      1.00000
     83     -10.5742      1.00000
     84     -10.5120      1.00000
     85     -10.4317      1.00000
     86     -10.2975      1.00000
     87     -10.2781      1.00000
     88     -10.2467      1.00000
     89     -10.2235      1.00000
     90     -10.2070      1.00000
     91     -10.1508      1.00000
     92     -10.1056      1.00000
     93      -9.9571      1.00000
     94      -9.8985      1.00000
     95      -9.6692      1.00000
     96      -9.6508      1.00000
     97      -9.6094      1.00000
     98      -9.5792      1.00000
     99      -9.4603      1.00000
    100      -9.4194      1.00000
    101      -9.4076      1.00000
    102      -9.3765      1.00000
    103      -9.2961      1.00000
    104      -9.2619      1.00000
    105      -9.2101      1.00000
    106      -9.2037      1.00000
    107      -9.1803      1.00000
    108      -9.1671      1.00000
    109      -9.1558      1.00000
    110      -9.1316      1.00000
    111      -9.1044      1.00000
    112      -9.0937      1.00000
    113      -9.0686      1.00000
    114      -9.0521      1.00000
    115      -9.0475      1.00000
    116      -9.0307      1.00000
    117      -8.9869      1.00000
    118      -8.9824      1.00000
    119      -8.9705      1.00000
    120      -8.9592      1.00000
    121      -8.9371      1.00000
    122      -8.8720      1.00000
    123      -8.5835      1.00000
    124      -8.5397      1.00000
    125      -8.5277      1.00000
    126      -8.4985      1.00000
    127      -8.4746      1.00000
    128      -8.4565      1.00000
    129      -8.4338      1.00000
    130      -8.4189      1.00000
    131      -8.1250      1.00000
    132      -8.0783      1.00000
    133      -7.9131      1.00000
    134      -7.7815      1.00000
    135      -7.7670      1.00000
    136      -7.7124      1.00000
    137      -7.6552      1.00000
    138      -7.6515      1.00000
    139      -7.4139      1.00000
    140      -7.3735      1.00000
    141      -7.3295      1.00000
    142      -7.3147      1.00000
    143      -7.3067      1.00000
    144      -7.1922      1.00000
    145      -7.1843      1.00000
    146      -7.1680      1.00000
    147      -7.0128      1.00000
    148      -6.9738      1.00000
    149      -6.9683      1.00000
    150      -6.8306      1.00000
    151      -6.6692      1.00000
    152      -6.6274      1.00000
    153      -6.5399      1.00000
    154      -6.5149      1.00000
    155      -6.4961      1.00000
    156      -6.4639      1.00000
    157      -6.4484      1.00000
    158      -6.4438      1.00000
    159      -6.4351      1.00000
    160      -6.4020      1.00000
    161      -6.3970      1.00000
    162      -6.3525      1.00000
    163      -6.2913      1.00000
    164      -6.2499      1.00000
    165      -6.2151      1.00000
    166      -6.1428      1.00000
    167      -6.0547      1.00000
    168      -6.0431      1.00000
    169      -5.8869      1.00000
    170      -5.8813      1.00000
    171      -5.8359      1.00000
    172      -5.7220      1.00000
    173      -5.7142      1.00000
    174      -5.7080      1.00000
    175      -5.6888      1.00000
    176      -5.6575      1.00000
    177      -5.6043      1.00000
    178      -5.5980      1.00000
    179      -5.5946      1.00000
    180      -5.5659      1.00000
    181      -5.5025      1.00000
    182      -5.4687      1.00000
    183      -5.4480      1.00000
    184      -5.4179      1.00000
    185      -5.3474      1.00000
    186      -5.3418      1.00000
    187      -5.2203      1.00000
    188      -5.1895      1.00000
    189      -5.1756      1.00000
    190      -5.1038      1.00000
    191      -5.0605      1.00000
    192      -5.0040      1.00000
    193      -4.9720      1.00000
    194      -4.9190      1.00000
    195      -4.9104      1.00000
    196      -4.8665      1.00000
    197      -4.8517      1.00000
    198      -4.8030      1.00000
    199      -4.7592      1.00000
    200      -4.7477      1.00000
    201      -4.7358      1.00000
    202      -4.7089      1.00000
    203      -4.6903      1.00000
    204      -4.6809      1.00000
    205      -4.6699      1.00000
    206      -4.6291      1.00000
    207      -4.6216      1.00000
    208      -4.5763      1.00000
    209      -4.3311      1.00000
    210      -4.2950      1.00000
    211      -3.5779      1.00000
    212      -3.5111      1.00000
    213      -3.1842      1.00000
    214      -3.0572      1.00000
    215      -2.9841      1.00000
    216      -2.9608      1.00000
    217      -2.5121      0.00000
    218      -2.4777      0.00000
    219      -2.4522      0.00000
    220      -2.4350      0.00000
    221      -2.4183      0.00000
    222      -2.3541      0.00000
    223      -2.1572      0.00000
    224      -2.1134      0.00000
    225      -1.3770      0.00000
    226      -1.3337      0.00000
    227      -1.2838      0.00000
    228      -1.2561      0.00000
    229      -1.0781      0.00000
    230      -1.0213      0.00000
    231      -0.9341      0.00000
    232      -0.9256      0.00000
    233      -0.9108      0.00000
    234      -0.8143      0.00000
    235      -0.7391      0.00000
    236      -0.6430      0.00000
    237      -0.4348      0.00000
    238      -0.4257      0.00000
    239       0.3926      0.00000
    240       0.4127      0.00000
    241       0.4467      0.00000
    242       0.4634      0.00000
    243       0.5376      0.00000
    244       0.5469      0.00000
    245       0.6983      0.00000
    246       0.7072      0.00000
    247       0.8567      0.00000
    248       0.9183      0.00000
    249       0.9753      0.00000
    250       1.0328      0.00000
    251       1.0776      0.00000
    252       1.3935      0.00000
    253       1.6167      0.00000
    254       1.7809      0.00000
    255       1.8313      0.00000
    256       1.9300      0.00000
    257       1.9623      0.00000
    258       2.0353      0.00000
    259       2.1043      0.00000
    260       2.1728      0.00000
    261       2.2153      0.00000
    262       2.2401      0.00000
    263       2.3000      0.00000
    264       2.3285      0.00000
    265       2.4381      0.00000
    266       2.4931      0.00000
    267       2.5397      0.00000
    268       2.5879      0.00000
    269       2.6082      0.00000
    270       2.6269      0.00000
    271       2.6549      0.00000
    272       2.6991      0.00000
    273       2.7370      0.00000
    274       2.8067      0.00000
    275       2.8203      0.00000
    276       2.8364      0.00000
    277       2.8470      0.00000
    278       3.0299      0.00000
    279       3.1179      0.00000
    280       3.2442      0.00000
    281       5.0780      0.00000
    282       7.7753      0.00000
    283       8.4780      0.00000
    284       9.0587      0.00000
    285       9.3233      0.00000
    286       7.8421      0.00000
    287       9.1429      0.00000
    288       9.1840      0.00000
    289       9.3282      0.00000
    290       9.7274      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4758      1.00000
      2     -25.4534      1.00000
      3     -25.3476      1.00000
      4     -25.3417      1.00000
      5     -25.3327      1.00000
      6     -25.3108      1.00000
      7     -25.2868      1.00000
      8     -25.2815      1.00000
      9     -25.2435      1.00000
     10     -25.2274      1.00000
     11     -25.2076      1.00000
     12     -25.1642      1.00000
     13     -23.3042      1.00000
     14     -23.2724      1.00000
     15     -23.1849      1.00000
     16     -23.1576      1.00000
     17     -23.1324      1.00000
     18     -23.1300      1.00000
     19     -23.0428      1.00000
     20     -23.0345      1.00000
     21     -23.0335      1.00000
     22     -22.9937      1.00000
     23     -22.9798      1.00000
     24     -22.9597      1.00000
     25     -22.3279      1.00000
     26     -22.3252      1.00000
     27     -21.5304      1.00000
     28     -21.5290      1.00000
     29     -19.7866      1.00000
     30     -19.7513      1.00000
     31     -19.7479      1.00000
     32     -19.7049      1.00000
     33     -19.6810      1.00000
     34     -19.6702      1.00000
     35     -17.4684      1.00000
     36     -17.4347      1.00000
     37     -17.4276      1.00000
     38     -17.3820      1.00000
     39     -17.3694      1.00000
     40     -17.3346      1.00000
     41     -16.8709      1.00000
     42     -16.8314      1.00000
     43     -16.8289      1.00000
     44     -16.7861      1.00000
     45     -16.7617      1.00000
     46     -16.7576      1.00000
     47     -14.7968      1.00000
     48     -14.7467      1.00000
     49     -14.6709      1.00000
     50     -14.6597      1.00000
     51     -14.6281      1.00000
     52     -14.5676      1.00000
     53     -13.3606      1.00000
     54     -13.3241      1.00000
     55     -13.3190      1.00000
     56     -13.2745      1.00000
     57     -13.2608      1.00000
     58     -13.2387      1.00000
     59     -12.9150      1.00000
     60     -12.8015      1.00000
     61     -12.6475      1.00000
     62     -12.6107      1.00000
     63     -12.5613      1.00000
     64     -12.4989      1.00000
     65     -12.0547      1.00000
     66     -12.0088      1.00000
     67     -11.9595      1.00000
     68     -11.9419      1.00000
     69     -11.9079      1.00000
     70     -11.8666      1.00000
     71     -11.2955      1.00000
     72     -11.2534      1.00000
     73     -11.1555      1.00000
     74     -11.0773      1.00000
     75     -10.9908      1.00000
     76     -10.9708      1.00000
     77     -10.9318      1.00000
     78     -10.9066      1.00000
     79     -10.8247      1.00000
     80     -10.7701      1.00000
     81     -10.7431      1.00000
     82     -10.7050      1.00000
     83     -10.5811      1.00000
     84     -10.4198      1.00000
     85     -10.3774      1.00000
     86     -10.3503      1.00000
     87     -10.2710      1.00000
     88     -10.2408      1.00000
     89     -10.2362      1.00000
     90     -10.1974      1.00000
     91     -10.1500      1.00000
     92     -10.1015      1.00000
     93      -9.9909      1.00000
     94      -9.8921      1.00000
     95      -9.6731      1.00000
     96      -9.6520      1.00000
     97      -9.6381      1.00000
     98      -9.5597      1.00000
     99      -9.4421      1.00000
    100      -9.4156      1.00000
    101      -9.3866      1.00000
    102      -9.3771      1.00000
    103      -9.3069      1.00000
    104      -9.2606      1.00000
    105      -9.2204      1.00000
    106      -9.2049      1.00000
    107      -9.1681      1.00000
    108      -9.1604      1.00000
    109      -9.1371      1.00000
    110      -9.1201      1.00000
    111      -9.1071      1.00000
    112      -9.0806      1.00000
    113      -9.0725      1.00000
    114      -9.0672      1.00000
    115      -9.0472      1.00000
    116      -9.0310      1.00000
    117      -9.0010      1.00000
    118      -8.9847      1.00000
    119      -8.9777      1.00000
    120      -8.9762      1.00000
    121      -8.9394      1.00000
    122      -8.8807      1.00000
    123      -8.5830      1.00000
    124      -8.5353      1.00000
    125      -8.5325      1.00000
    126      -8.5016      1.00000
    127      -8.4699      1.00000
    128      -8.4667      1.00000
    129      -8.4509      1.00000
    130      -8.4199      1.00000
    131      -8.0286      1.00000
    132      -7.9899      1.00000
    133      -7.9528      1.00000
    134      -7.9106      1.00000
    135      -7.7647      1.00000
    136      -7.7028      1.00000
    137      -7.6404      1.00000
    138      -7.5560      1.00000
    139      -7.5406      1.00000
    140      -7.5326      1.00000
    141      -7.3220      1.00000
    142      -7.2386      1.00000
    143      -7.2043      1.00000
    144      -7.1675      1.00000
    145      -7.1618      1.00000
    146      -7.1483      1.00000
    147      -7.0076      1.00000
    148      -6.9954      1.00000
    149      -6.9447      1.00000
    150      -6.9145      1.00000
    151      -6.6566      1.00000
    152      -6.6461      1.00000
    153      -6.5381      1.00000
    154      -6.5163      1.00000
    155      -6.4953      1.00000
    156      -6.4619      1.00000
    157      -6.4550      1.00000
    158      -6.4378      1.00000
    159      -6.4353      1.00000
    160      -6.4099      1.00000
    161      -6.3712      1.00000
    162      -6.3520      1.00000
    163      -6.2938      1.00000
    164      -6.2526      1.00000
    165      -6.2044      1.00000
    166      -6.1542      1.00000
    167      -6.0510      1.00000
    168      -6.0459      1.00000
    169      -5.8867      1.00000
    170      -5.8768      1.00000
    171      -5.8389      1.00000
    172      -5.7219      1.00000
    173      -5.7139      1.00000
    174      -5.7059      1.00000
    175      -5.6766      1.00000
    176      -5.6578      1.00000
    177      -5.6049      1.00000
    178      -5.5999      1.00000
    179      -5.5977      1.00000
    180      -5.5732      1.00000
    181      -5.4968      1.00000
    182      -5.4773      1.00000
    183      -5.4431      1.00000
    184      -5.4265      1.00000
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    186      -5.3379      1.00000
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    188      -5.2070      1.00000
    189      -5.1565      1.00000
    190      -5.1201      1.00000
    191      -5.0470      1.00000
    192      -5.0176      1.00000
    193      -4.9443      1.00000
    194      -4.9356      1.00000
    195      -4.9087      1.00000
    196      -4.8627      1.00000
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    200      -4.7489      1.00000
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    274       2.8535      0.00000
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    280       3.1717      0.00000
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    289       9.2085      0.00000
    290       9.3287      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -25.4534      1.00000
      3     -25.3477      1.00000
      4     -25.3417      1.00000
      5     -25.3327      1.00000
      6     -25.3108      1.00000
      7     -25.2868      1.00000
      8     -25.2815      1.00000
      9     -25.2435      1.00000
     10     -25.2274      1.00000
     11     -25.2076      1.00000
     12     -25.1642      1.00000
     13     -23.3042      1.00000
     14     -23.2724      1.00000
     15     -23.1849      1.00000
     16     -23.1576      1.00000
     17     -23.1324      1.00000
     18     -23.1300      1.00000
     19     -23.0428      1.00000
     20     -23.0345      1.00000
     21     -23.0335      1.00000
     22     -22.9937      1.00000
     23     -22.9798      1.00000
     24     -22.9597      1.00000
     25     -22.3279      1.00000
     26     -22.3252      1.00000
     27     -21.5303      1.00000
     28     -21.5290      1.00000
     29     -19.7866      1.00000
     30     -19.7513      1.00000
     31     -19.7479      1.00000
     32     -19.7049      1.00000
     33     -19.6810      1.00000
     34     -19.6702      1.00000
     35     -17.4676      1.00000
     36     -17.4357      1.00000
     37     -17.4274      1.00000
     38     -17.3834      1.00000
     39     -17.3680      1.00000
     40     -17.3346      1.00000
     41     -16.8709      1.00000
     42     -16.8314      1.00000
     43     -16.8289      1.00000
     44     -16.7862      1.00000
     45     -16.7617      1.00000
     46     -16.7576      1.00000
     47     -14.7806      1.00000
     48     -14.7671      1.00000
     49     -14.6694      1.00000
     50     -14.6584      1.00000
     51     -14.6267      1.00000
     52     -14.5675      1.00000
     53     -13.3602      1.00000
     54     -13.3255      1.00000
     55     -13.3185      1.00000
     56     -13.2774      1.00000
     57     -13.2576      1.00000
     58     -13.2386      1.00000
     59     -12.8968      1.00000
     60     -12.8256      1.00000
     61     -12.6423      1.00000
     62     -12.5999      1.00000
     63     -12.5765      1.00000
     64     -12.4944      1.00000
     65     -12.0452      1.00000
     66     -12.0211      1.00000
     67     -11.9528      1.00000
     68     -11.9434      1.00000
     69     -11.9105      1.00000
     70     -11.8654      1.00000
     71     -11.3054      1.00000
     72     -11.2455      1.00000
     73     -11.1486      1.00000
     74     -11.0549      1.00000
     75     -11.0266      1.00000
     76     -10.9682      1.00000
     77     -10.9396      1.00000
     78     -10.8997      1.00000
     79     -10.8153      1.00000
     80     -10.7594      1.00000
     81     -10.7419      1.00000
     82     -10.7207      1.00000
     83     -10.5803      1.00000
     84     -10.4010      1.00000
     85     -10.3807      1.00000
     86     -10.3755      1.00000
     87     -10.2780      1.00000
     88     -10.2449      1.00000
     89     -10.2322      1.00000
     90     -10.1776      1.00000
     91     -10.1470      1.00000
     92     -10.0896      1.00000
     93     -10.0189      1.00000
     94      -9.8826      1.00000
     95      -9.6664      1.00000
     96      -9.6618      1.00000
     97      -9.6282      1.00000
     98      -9.5590      1.00000
     99      -9.4372      1.00000
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    225      -1.3773      0.00000
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    250       1.0730      0.00000
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    280       3.1670      0.00000
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    287       8.6316      0.00000
    288       9.4768      0.00000
    289       9.0016      0.00000
    290       9.8342      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.4758      1.00000
      2     -25.4534      1.00000
      3     -25.3477      1.00000
      4     -25.3417      1.00000
      5     -25.3327      1.00000
      6     -25.3108      1.00000
      7     -25.2868      1.00000
      8     -25.2815      1.00000
      9     -25.2436      1.00000
     10     -25.2274      1.00000
     11     -25.2076      1.00000
     12     -25.1642      1.00000
     13     -23.3042      1.00000
     14     -23.2724      1.00000
     15     -23.1849      1.00000
     16     -23.1576      1.00000
     17     -23.1324      1.00000
     18     -23.1300      1.00000
     19     -23.0428      1.00000
     20     -23.0344      1.00000
     21     -23.0335      1.00000
     22     -22.9937      1.00000
     23     -22.9798      1.00000
     24     -22.9597      1.00000
     25     -22.3279      1.00000
     26     -22.3252      1.00000
     27     -21.5303      1.00000
     28     -21.5290      1.00000
     29     -19.7866      1.00000
     30     -19.7516      1.00000
     31     -19.7476      1.00000
     32     -19.7049      1.00000
     33     -19.6810      1.00000
     34     -19.6703      1.00000
     35     -17.4700      1.00000
     36     -17.4343      1.00000
     37     -17.4257      1.00000
     38     -17.3817      1.00000
     39     -17.3704      1.00000
     40     -17.3347      1.00000
     41     -16.8709      1.00000
     42     -16.8317      1.00000
     43     -16.8285      1.00000
     44     -16.7861      1.00000
     45     -16.7617      1.00000
     46     -16.7576      1.00000
     47     -14.8142      1.00000
     48     -14.7120      1.00000
     49     -14.6784      1.00000
     50     -14.6689      1.00000
     51     -14.6273      1.00000
     52     -14.5684      1.00000
     53     -13.3620      1.00000
     54     -13.3248      1.00000
     55     -13.3133      1.00000
     56     -13.2730      1.00000
     57     -13.2648      1.00000
     58     -13.2389      1.00000
     59     -12.9473      1.00000
     60     -12.7606      1.00000
     61     -12.6527      1.00000
     62     -12.6044      1.00000
     63     -12.5544      1.00000
     64     -12.5126      1.00000
     65     -12.0742      1.00000
     66     -11.9901      1.00000
     67     -11.9598      1.00000
     68     -11.9459      1.00000
     69     -11.9069      1.00000
     70     -11.8674      1.00000
     71     -11.3076      1.00000
     72     -11.2346      1.00000
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     76     -10.9925      1.00000
     77     -10.8921      1.00000
     78     -10.8723      1.00000
     79     -10.8228      1.00000
     80     -10.7837      1.00000
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     84     -10.4029      1.00000
     85     -10.3717      1.00000
     86     -10.3494      1.00000
     87     -10.3078      1.00000
     88     -10.2670      1.00000
     89     -10.2355      1.00000
     90     -10.1916      1.00000
     91     -10.1528      1.00000
     92     -10.1131      1.00000
     93      -9.9509      1.00000
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     95      -9.6707      1.00000
     96      -9.6539      1.00000
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    189      -5.1465      1.00000
    190      -5.1365      1.00000
    191      -5.0351      1.00000
    192      -5.0237      1.00000
    193      -4.9603      1.00000
    194      -4.9235      1.00000
    195      -4.8887      1.00000
    196      -4.8769      1.00000
    197      -4.8551      1.00000
    198      -4.7969      1.00000
    199      -4.7560      1.00000
    200      -4.7437      1.00000
    201      -4.7246      1.00000
    202      -4.7074      1.00000
    203      -4.7039      1.00000
    204      -4.6766      1.00000
    205      -4.6675      1.00000
    206      -4.6411      1.00000
    207      -4.6251      1.00000
    208      -4.5988      1.00000
    209      -4.3306      1.00000
    210      -4.2962      1.00000
    211      -3.5774      1.00000
    212      -3.5115      1.00000
    213      -3.1427      1.00000
    214      -3.0857      1.00000
    215      -2.9839      1.00000
    216      -2.9612      1.00000
    217      -2.5136      0.00000
    218      -2.4787      0.00000
    219      -2.4644      0.00000
    220      -2.4362      0.00000
    221      -2.4152      0.00000
    222      -2.3493      0.00000
    223      -2.1570      0.00000
    224      -2.1134      0.00000
    225      -1.3776      0.00000
    226      -1.3324      0.00000
    227      -1.2762      0.00000
    228      -1.2676      0.00000
    229      -1.0548      0.00000
    230      -1.0106      0.00000
    231      -0.9576      0.00000
    232      -0.9365      0.00000
    233      -0.8854      0.00000
    234      -0.8051      0.00000
    235      -0.7573      0.00000
    236      -0.6671      0.00000
    237      -0.4382      0.00000
    238      -0.4249      0.00000
    239       0.3953      0.00000
    240       0.4118      0.00000
    241       0.4786      0.00000
    242       0.4967      0.00000
    243       0.5013      0.00000
    244       0.5097      0.00000
    245       0.7182      0.00000
    246       0.7997      0.00000
    247       0.8529      0.00000
    248       0.9137      0.00000
    249       0.9783      0.00000
    250       1.0364      0.00000
    251       1.2117      0.00000
    252       1.2730      0.00000
    253       1.6174      0.00000
    254       1.6483      0.00000
    255       1.7069      0.00000
    256       1.7547      0.00000
    257       1.8384      0.00000
    258       1.9168      0.00000
    259       2.0558      0.00000
    260       2.1239      0.00000
    261       2.1589      0.00000
    262       2.2887      0.00000
    263       2.4909      0.00000
    264       2.5086      0.00000
    265       2.5155      0.00000
    266       2.5311      0.00000
    267       2.6271      0.00000
    268       2.6355      0.00000
    269       2.6995      0.00000
    270       2.7273      0.00000
    271       2.7278      0.00000
    272       2.7773      0.00000
    273       2.7897      0.00000
    274       2.9260      0.00000
    275       2.9797      0.00000
    276       3.0091      0.00000
    277       3.0311      0.00000
    278       3.0824      0.00000
    279       3.1195      0.00000
    280       3.2398      0.00000
    281       5.0975      0.00000
    282       6.7444      0.00000
    283       6.9234      0.00000
    284       8.1185      0.00000
    285       9.2244      0.00000
    286       8.6098      0.00000
    287       8.5719      0.00000
    288       8.0246      0.00000
    289       8.9397      0.00000
    290       8.4204      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.222  -0.014  -0.077  -0.006   0.049 -10.633  -0.013  -0.075
 -0.014 -10.244  -0.004   0.031  -0.003  -0.013 -10.656  -0.004
 -0.077  -0.004 -10.179  -0.010   0.056  -0.075  -0.004 -10.591
 -0.006   0.031  -0.010 -10.220   0.010  -0.006   0.030  -0.009
  0.049  -0.003   0.056   0.010 -10.312   0.048  -0.003   0.055
-10.633  -0.013  -0.075  -0.006   0.048 -11.005  -0.013  -0.073
 -0.013 -10.656  -0.004   0.030  -0.003  -0.013 -11.028  -0.004
 -0.075  -0.004 -10.591  -0.009   0.055  -0.073  -0.004 -10.964
 -0.006   0.030  -0.009 -10.632   0.009  -0.006   0.029  -0.009
  0.048  -0.003   0.055   0.009 -10.722   0.047  -0.003   0.054
 -0.017  -0.000  -0.011   0.000   0.010  -0.017  -0.000  -0.011
 -0.031  -0.000  -0.020   0.001   0.018  -0.031  -0.001  -0.021
  0.030   0.001   0.010  -0.001   0.000   0.029   0.001   0.010
 -0.001  -0.007   0.000   0.021  -0.000  -0.001  -0.007   0.000
 -0.025  -0.001  -0.023   0.000   0.031  -0.024  -0.001  -0.022
  0.033   0.001   0.012  -0.001  -0.000   0.031   0.001   0.011
 -0.001  -0.008   0.000   0.022  -0.000  -0.001  -0.007   0.000
 -0.028  -0.001  -0.025   0.000   0.034  -0.027  -0.001  -0.024
 pseudopotential strength for first ion, spin component:           2
-12.976  -0.006  -0.011  -0.010  -0.031 -13.300  -0.006  -0.011
 -0.006 -12.915  -0.006   0.042   0.016  -0.006 -13.240  -0.006
 -0.011  -0.006 -12.973  -0.002  -0.050  -0.011  -0.006 -13.297
 -0.010   0.042  -0.002 -12.928  -0.024  -0.009   0.041  -0.002
 -0.031   0.016  -0.050  -0.024 -12.907  -0.031   0.016  -0.048
-13.300  -0.006  -0.011  -0.009  -0.031 -13.588  -0.006  -0.011
 -0.006 -13.240  -0.006   0.041   0.016  -0.006 -13.529  -0.006
 -0.011  -0.006 -13.297  -0.002  -0.048  -0.011  -0.006 -13.585
 -0.009   0.041  -0.002 -13.254  -0.023  -0.009   0.040  -0.002
 -0.031   0.016  -0.048  -0.023 -13.233  -0.030   0.015  -0.047
 -0.001   0.005   0.004   0.004  -0.010  -0.001   0.005   0.004
 -0.001   0.009   0.009   0.008  -0.019  -0.001   0.009   0.009
  0.009  -0.000  -0.000   0.000   0.006   0.009  -0.000  -0.000
  0.000  -0.005  -0.000   0.013   0.000   0.000  -0.004  -0.000
  0.003   0.000  -0.002  -0.000   0.008   0.002   0.000  -0.002
  0.006  -0.001  -0.002   0.000   0.007   0.005  -0.001  -0.002
  0.000  -0.004  -0.000   0.011   0.000   0.000  -0.004  -0.000
  0.007   0.000   0.001  -0.000   0.004   0.007   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  8.220  -0.005   1.845  -0.043  -1.456  -6.402  -0.005  -2.003   0.037   1.613   0.132  -0.118   0.344  -0.032  -0.831  -0.008
 -0.005  11.891  -0.029   3.337  -0.134  -0.006  -9.704   0.015  -3.272   0.154  -0.082   0.005   0.018   0.153  -0.036  -0.000
  1.845  -0.029   6.750  -0.080  -1.167  -2.003   0.016  -4.815   0.081   1.268   0.069  -0.039   0.307  -0.011  -0.540  -0.026
 -0.043   3.337  -0.080   7.878   0.060   0.036  -3.275   0.081  -5.792  -0.082  -0.061   0.009  -0.032  -0.174  -0.008   0.003
 -1.456  -0.134  -1.167   0.060   6.683   1.615   0.154   1.267  -0.082  -4.727  -0.109   0.061  -0.465  -0.011   0.404   0.053
 -6.402  -0.006  -2.003   0.036   1.615   5.823   0.018   2.191  -0.034  -1.802  -0.114   0.093  -0.385   0.034   0.882   0.031
 -0.005  -9.704   0.016  -3.275   0.154   0.018   8.863  -0.004   3.244  -0.163   0.086  -0.007  -0.020  -0.142   0.037   0.001
 -2.003   0.015  -4.815   0.081   1.267   2.191  -0.004   4.088  -0.079  -1.423  -0.103   0.034  -0.324   0.011   0.580   0.036
  0.037  -3.272   0.081  -5.792  -0.082  -0.034   3.244  -0.079   5.000   0.085   0.059  -0.008   0.034   0.144   0.009  -0.004
  1.613   0.154   1.268  -0.082  -4.727  -1.802  -0.163  -1.423   0.085   4.093   0.155  -0.060   0.469   0.013  -0.465  -0.061
  0.132  -0.082   0.069  -0.061  -0.109  -0.114   0.086  -0.103   0.059   0.155   2.171  -0.361   0.103  -0.000  -0.241  -0.017
 -0.118   0.005  -0.039   0.009   0.061   0.093  -0.007   0.034  -0.008  -0.060  -0.361   0.080  -0.017  -0.000   0.042   0.003
  0.344   0.018   0.307  -0.032  -0.465  -0.385  -0.020  -0.324   0.034   0.469   0.103  -0.017   0.311   0.007   0.011  -0.041
 -0.032   0.153  -0.011  -0.174  -0.011   0.034  -0.142   0.011   0.144   0.013  -0.000  -0.000   0.007   0.319   0.003  -0.001
 -0.831  -0.036  -0.540  -0.008   0.404   0.882   0.037   0.580   0.009  -0.465  -0.241   0.042   0.011   0.003   0.313  -0.001
 -0.008  -0.000  -0.026   0.003   0.053   0.031   0.001   0.036  -0.004  -0.061  -0.017   0.003  -0.041  -0.001  -0.001   0.007
  0.003  -0.029   0.002   0.048   0.001  -0.004   0.026  -0.002  -0.037  -0.001  -0.000   0.000  -0.001  -0.043  -0.000   0.000
  0.067   0.002   0.043   0.001  -0.018  -0.097  -0.003  -0.066  -0.001   0.045   0.042  -0.008  -0.001  -0.000  -0.043  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -6.156   0.023  -0.713   0.038   0.618   3.740  -0.017   0.611  -0.033  -0.538   0.068   0.069  -0.102   0.009   0.249  -0.039
  0.023  -9.328   0.017  -2.393   0.136  -0.016   6.440  -0.016   1.993  -0.098   0.032   0.008  -0.009  -0.039   0.015  -0.002
 -0.713   0.017  -5.457   0.075   0.328   0.611  -0.017   3.164  -0.055  -0.318   0.034   0.017  -0.090   0.002   0.149  -0.016
  0.038  -2.393   0.075  -6.414  -0.098  -0.034   1.993  -0.056   3.997   0.054   0.017  -0.001   0.011   0.050   0.002   0.001
  0.618   0.136   0.328  -0.098  -4.976  -0.533  -0.096  -0.318   0.054   2.877  -0.056  -0.008   0.130   0.006  -0.108   0.010
  3.740  -0.016   0.611  -0.034  -0.533  -2.195   0.014  -0.454   0.027   0.390  -0.038  -0.050   0.066  -0.005  -0.155   0.028
 -0.017   6.440  -0.017   1.993  -0.096   0.014  -4.393   0.015  -1.585   0.069  -0.019  -0.008   0.006   0.026  -0.011   0.001
  0.611  -0.016   3.164  -0.056  -0.318  -0.454   0.015  -1.782   0.042   0.225  -0.038  -0.013   0.058  -0.001  -0.091   0.013
 -0.033   1.993  -0.055   3.997   0.054   0.027  -1.585   0.042  -2.436  -0.032  -0.010  -0.001  -0.006  -0.035  -0.002  -0.001
 -0.538  -0.098  -0.318   0.054   2.877   0.390   0.069   0.225  -0.032  -1.554   0.060   0.010  -0.081  -0.003   0.060  -0.010
  0.068   0.032   0.034   0.017  -0.056  -0.038  -0.019  -0.038  -0.010   0.060   0.277  -0.116   0.011  -0.001  -0.030  -0.001
  0.069   0.008   0.017  -0.001  -0.008  -0.050  -0.008  -0.013  -0.001   0.010  -0.116   0.025  -0.003   0.000   0.007   0.001
 -0.102  -0.009  -0.090   0.011   0.130   0.066   0.006   0.058  -0.006  -0.081   0.011  -0.003  -0.002   0.000   0.013  -0.007
  0.009  -0.039   0.002   0.050   0.006  -0.005   0.026  -0.001  -0.035  -0.003  -0.001   0.000   0.000   0.006  -0.000  -0.000
  0.249   0.015   0.149   0.002  -0.108  -0.155  -0.011  -0.091  -0.002   0.060  -0.030   0.007   0.013  -0.000  -0.013   0.000
 -0.039  -0.002  -0.016   0.001   0.010   0.028   0.001   0.013  -0.001  -0.010  -0.001   0.001  -0.007  -0.000   0.000   0.001
  0.001   0.005  -0.000  -0.022  -0.000  -0.001  -0.002  -0.000   0.013  -0.000   0.000  -0.000  -0.000  -0.007  -0.000   0.000
  0.042   0.002   0.031  -0.000  -0.039  -0.034  -0.002  -0.024  -0.000   0.028   0.003  -0.002   0.000  -0.000  -0.007   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.365   0.522   5.956   6.842
  2        0.404   0.663   6.202   7.268
  3        0.356   0.504   5.967   6.826
  4        0.367   0.524   5.955   6.846
  5        0.356   0.506   5.977   6.839
  6        0.403   0.662   6.199   7.264
  7        0.642   0.047   0.000   0.689
  8        0.641   0.047   0.000   0.688
  9        0.641   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.642   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.687
 16        0.640   0.047   0.000   0.687
 17        0.641   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.689
 21        0.639   0.047   0.000   0.687
 22        0.642   0.047   0.000   0.689
 23        0.640   0.047   0.000   0.687
 24        0.641   0.047   0.000   0.688
 25        0.643   0.047   0.000   0.690
 26        0.642   0.047   0.000   0.689
 27        0.641   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.689
 30        0.643   0.047   0.000   0.690
 31        0.621   0.116   0.000   0.737
 32        0.620   0.116   0.000   0.736
 33        0.872   1.769   0.000   2.641
 34        0.871   1.767   0.000   2.638
 35        0.871   1.768   0.000   2.640
 36        0.871   1.768   0.000   2.639
 37        0.871   1.768   0.000   2.639
 38        0.871   1.768   0.000   2.639
 39        0.872   1.769   0.000   2.641
 40        0.871   1.768   0.000   2.639
 41        0.871   1.767   0.000   2.638
 42        0.871   1.769   0.000   2.640
 43        0.871   1.767   0.000   2.638
 44        0.871   1.769   0.000   2.640
 45        0.871   1.768   0.000   2.640
 46        0.871   1.767   0.000   2.638
 47        0.871   1.769   0.000   2.640
 48        0.871   1.769   0.000   2.640
 49        0.871   1.768   0.000   2.638
 50        0.871   1.768   0.000   2.640
 51        0.871   1.769   0.000   2.640
 52        0.871   1.768   0.000   2.639
 53        0.871   1.768   0.000   2.638
 54        0.871   1.769   0.000   2.640
 55        0.871   1.768   0.000   2.639
 56        0.870   1.768   0.000   2.638
 57        0.861   1.695   0.000   2.556
 58        0.866   1.766   0.000   2.633
 59        0.861   1.694   0.000   2.555
 60        0.865   1.764   0.000   2.630
 61        0.862   1.690   0.000   2.552
 62        0.866   1.770   0.000   2.636
 63        0.862   1.692   0.000   2.554
 64        0.866   1.771   0.000   2.637
 65        0.860   1.695   0.000   2.555
 66        0.866   1.766   0.000   2.632
 67        0.861   1.695   0.000   2.557
 68        0.866   1.765   0.000   2.632
 69        0.862   1.694   0.000   2.556
 70        0.867   1.771   0.000   2.638
 71        0.862   1.697   0.000   2.558
 72        0.867   1.766   0.000   2.632
 73        0.861   1.694   0.000   2.555
 74        0.866   1.765   0.000   2.630
 75        0.861   1.695   0.000   2.557
 76        0.866   1.766   0.000   2.632
 77        0.862   1.690   0.000   2.552
 78        0.866   1.769   0.000   2.636
 79        0.861   1.696   0.000   2.557
 80        0.866   1.765   0.000   2.632
 81        1.572   3.570   0.000   5.142
 82        1.575   3.550   0.000   5.125
 83        1.572   3.565   0.000   5.137
 84        1.572   3.566   0.000   5.138
 85        1.571   3.573   0.000   5.144
 86        1.575   3.550   0.000   5.125
 87        1.572   3.566   0.000   5.138
 88        1.571   3.568   0.000   5.140
 89        1.576   3.549   0.000   5.125
 90        1.576   3.551   0.000   5.127
 91        1.572   3.564   0.000   5.136
 92        1.571   3.568   0.000   5.138
 93        1.572   3.566   0.000   5.137
 94        1.571   3.570   0.000   5.141
 95        1.576   3.549   0.000   5.125
 96        1.572   3.568   0.000   5.140
 97        1.576   3.548   0.000   5.124
 98        1.571   3.566   0.000   5.137
 99        1.573   3.555   0.000   5.128
100        1.571   3.565   0.000   5.137
101        1.572   3.568   0.000   5.139
102        1.571   3.568   0.000   5.139
103        1.572   3.569   0.000   5.141
104        1.573   3.552   0.000   5.125
105        1.576   3.447   0.000   5.022
106        1.576   3.448   0.000   5.023
107        1.582   3.458   0.000   5.040
108        1.582   3.459   0.000   5.041
------------------------------------------------
tot      104.578 188.010  36.255 328.843
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.014  -0.038  -3.707  -3.758
  2        0.003   0.003   0.958   0.965
  3        0.015   0.034   3.655   3.704
  4       -0.013  -0.037  -3.707  -3.757
  5        0.015   0.034   3.639   3.689
  6        0.003   0.004   0.978   0.986
  7       -0.000  -0.000   0.000  -0.000
  8        0.000   0.000   0.000   0.000
  9       -0.000   0.000   0.000  -0.000
 10       -0.000  -0.000   0.000  -0.000
 11       -0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17       -0.000  -0.000   0.000  -0.000
 18        0.000   0.000   0.000   0.000
 19       -0.000  -0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24       -0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000   0.000
 29       -0.000  -0.000   0.000  -0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.002   0.002   0.000   0.001
 32       -0.001   0.002   0.000   0.001
 33       -0.000  -0.001   0.000  -0.001
 34        0.000   0.001   0.000   0.001
 35       -0.000  -0.000   0.000  -0.000
 36        0.000  -0.000   0.000  -0.000
 37        0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.001   0.000  -0.002
 41        0.000   0.001   0.000   0.001
 42       -0.000  -0.000   0.000  -0.000
 43        0.000  -0.000   0.000  -0.000
 44        0.000  -0.001   0.000  -0.001
 45       -0.000  -0.000   0.000  -0.000
 46        0.000  -0.000   0.000  -0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.001   0.000  -0.002
 49        0.000   0.000   0.000   0.001
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.001
 52       -0.000  -0.000   0.000  -0.000
 53        0.000  -0.001   0.000  -0.001
 54       -0.000   0.000   0.000  -0.000
 55       -0.000  -0.001   0.000  -0.002
 56        0.000   0.001   0.000   0.001
 57       -0.000  -0.003   0.000  -0.003
 58       -0.001  -0.005   0.000  -0.006
 59       -0.000  -0.003   0.000  -0.003
 60        0.001   0.002   0.000   0.003
 61       -0.000  -0.001   0.000  -0.001
 62       -0.000  -0.001   0.000  -0.001
 63        0.000   0.001   0.000   0.001
 64       -0.000  -0.001   0.000  -0.001
 65        0.000  -0.003   0.000  -0.002
 66        0.001   0.001   0.000   0.002
 67       -0.000  -0.003   0.000  -0.003
 68       -0.001  -0.005   0.000  -0.006
 69       -0.000  -0.001   0.000  -0.001
 70       -0.000  -0.001   0.000  -0.001
 71       -0.000  -0.003   0.000  -0.003
 72       -0.001  -0.005   0.000  -0.006
 73        0.000  -0.003   0.000  -0.003
 74        0.001   0.002   0.000   0.002
 75       -0.000  -0.003   0.000  -0.004
 76       -0.001  -0.004   0.000  -0.006
 77        0.000   0.000   0.000   0.000
 78       -0.000  -0.001   0.000  -0.001
 79        0.000  -0.004   0.000  -0.003
 80        0.001   0.002   0.000   0.002
 81       -0.007  -0.078   0.000  -0.085
 82        0.000   0.007   0.000   0.007
 83        0.006   0.055   0.000   0.061
 84       -0.006  -0.065   0.000  -0.071
 85        0.006   0.070   0.000   0.076
 86       -0.000  -0.012   0.000  -0.013
 87        0.006   0.053   0.000   0.058
 88       -0.007  -0.084   0.000  -0.091
 89        0.000   0.007   0.000   0.007
 90       -0.000  -0.011   0.000  -0.011
 91       -0.006  -0.066   0.000  -0.071
 92        0.007   0.078   0.000   0.085
 93       -0.006  -0.068   0.000  -0.074
 94        0.006   0.079   0.000   0.085
 95       -0.000  -0.025   0.000  -0.025
 96       -0.006  -0.081   0.000  -0.087
 97        0.000  -0.000   0.000  -0.000
 98        0.006   0.060   0.000   0.066
 99       -0.000  -0.022   0.000  -0.022
100       -0.006  -0.069   0.000  -0.075
101        0.006   0.078   0.000   0.084
102        0.006   0.061   0.000   0.066
103       -0.006  -0.081   0.000  -0.087
104       -0.000  -0.004   0.000  -0.004
105       -0.001  -0.018   0.000  -0.018
106        0.000  -0.018   0.000  -0.017
107        0.002   0.147   0.000   0.150
108        0.003   0.154   0.000   0.157
------------------------------------------------
tot        0.005   0.105   1.816   1.926
 
    FORLOC:  cpu time    0.0660: real time    0.0660
    FORNL :  cpu time   14.9478: real time   14.9529
    STRESS:  cpu time   18.8334: real time   18.8589
    FORCOR:  cpu time    0.5682: real time    0.5844
    OFIELD:  cpu time    0.0014: real time    0.0014

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.88717

 E6    (eV) :    -4.0648
 E8    (eV) :    -1.8224
 % E8        : 30.96
    FORVDW:  cpu time    0.5599: real time    0.5601

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   311.87582   311.87582   311.87582
  Ewald    2195.67668  2553.82843 15234.67055   253.15329  -116.62293    76.14651
  Hartree  9349.95687  9612.84249 21784.47937   204.24997   -60.04104    39.80799
  E(xc)   -1876.03695 -1875.99269 -1876.33678     0.03470    -0.02064    -0.06955
  Local  -16628.48660-17243.28409-42269.69534  -461.13681   163.30895  -109.10111
  n-local -1045.94042 -1042.50156 -1037.90325     3.00189     2.20562    -2.95709
  augment   406.83238   405.86329   420.11460    -0.11665    -1.24416     2.62447
  Kinetic  7286.03185  7278.80512  7429.71582     1.36728    11.96742    -5.97937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.44818    -3.45870    -4.42410    -0.01230     0.00365    -0.00049
  -------------------------------------------------------------------------------------
  Total      -3.53855    -2.02189    -7.50333     0.54137    -0.44312     0.47136
  in kB      -1.83855    -1.05053    -3.89857     0.28128    -0.23024     0.24491
  external pressure =       -2.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3083.61
      direct lattice vectors                 reciprocal lattice vectors
    14.354400000  0.000000000  0.000000000     0.069665050  0.040085072  0.000036922
    -7.127646860 12.387351646  0.000000000     0.000000000  0.080727506  0.000102027
     0.003420208 -0.021917417 17.341885813     0.000000000  0.000000000  0.057663856

  length of vectors
    14.354400000 14.291600000 17.341900000     0.080374334  0.080727570  0.057663856


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.501E+03 0.252E+03 -.494E+01   0.498E+03 -.251E+03 0.488E+01   0.314E+01 -.123E+01 0.702E-01
   0.326E+03 0.184E+03 0.416E+01   -.328E+03 -.184E+03 -.455E+01   0.219E+01 0.690E+00 0.383E+00
   -.345E+02 -.570E+03 0.549E+01   0.338E+02 0.568E+03 -.540E+01   0.858E+00 0.347E+01 -.917E-01
   0.464E+03 -.308E+03 -.939E-01   -.462E+03 0.307E+03 0.411E-01   -.233E+01 0.220E+01 0.630E-01
   -.477E+03 -.311E+03 -.312E+01   0.475E+03 0.309E+03 0.300E+01   0.269E+01 0.240E+01 0.133E+00
   0.105E+02 0.379E+03 0.871E+01   -.107E+02 -.381E+03 -.910E+01   0.207E+00 0.221E+01 0.385E+00
   -.928E+02 0.766E+01 0.821E+01   0.979E+02 -.601E+01 -.109E+02   -.502E+01 -.166E+01 0.265E+01
   0.527E+02 0.727E+02 0.508E+01   -.538E+02 -.778E+02 -.772E+01   0.109E+01 0.517E+01 0.264E+01
   0.407E+02 -.829E+02 0.936E+01   -.446E+02 0.864E+02 -.120E+02   0.391E+01 -.355E+01 0.261E+01
   0.912E+02 -.411E+01 0.947E+01   -.963E+02 0.241E+01 -.120E+02   0.504E+01 0.171E+01 0.254E+01
   -.535E+02 -.771E+02 0.853E+01   0.546E+02 0.822E+02 -.112E+02   -.109E+01 -.515E+01 0.267E+01
   -.355E+02 0.829E+02 0.341E+01   0.394E+02 -.864E+02 -.602E+01   -.393E+01 0.356E+01 0.261E+01
   -.923E+02 -.525E+01 -.830E+01   0.973E+02 0.357E+01 0.108E+02   -.505E+01 0.169E+01 -.254E+01
   0.520E+02 -.772E+02 -.790E+01   -.531E+02 0.824E+02 0.105E+02   0.103E+01 -.520E+01 -.259E+01
   0.387E+02 0.812E+02 -.323E+01   -.427E+02 -.847E+02 0.576E+01   0.404E+01 0.350E+01 -.253E+01
   0.894E+02 0.101E+02 -.301E+01   -.945E+02 -.838E+01 0.564E+01   0.503E+01 -.170E+01 -.263E+01
   -.489E+02 0.770E+02 -.101E+02   0.499E+02 -.822E+02 0.127E+02   -.101E+01 0.521E+01 -.258E+01
   -.419E+02 -.841E+02 -.709E+01   0.459E+02 0.877E+02 0.961E+01   -.397E+01 -.355E+01 -.252E+01
   0.913E+02 -.524E+01 -.112E+02   -.963E+02 0.361E+01 0.139E+02   0.501E+01 0.164E+01 -.265E+01
   -.527E+02 -.779E+02 -.863E+01   0.538E+02 0.831E+02 0.112E+02   -.109E+01 -.517E+01 -.261E+01
   -.358E+02 0.832E+02 -.314E+01   0.397E+02 -.867E+02 0.578E+01   -.394E+01 0.357E+01 -.263E+01
   -.932E+02 0.673E+01 -.708E+01   0.983E+02 -.506E+01 0.965E+01   -.504E+01 -.168E+01 -.257E+01
   0.533E+02 0.730E+02 -.645E+01   -.544E+02 -.782E+02 0.919E+01   0.111E+01 0.514E+01 -.274E+01
   0.413E+02 -.827E+02 -.937E+01   -.452E+02 0.863E+02 0.120E+02   0.394E+01 -.354E+01 -.260E+01
   0.898E+02 0.844E+01 0.180E+01   -.949E+02 -.673E+01 -.429E+01   0.505E+01 -.171E+01 0.248E+01
   -.494E+02 0.770E+02 0.103E+02   0.505E+02 -.822E+02 -.129E+02   -.104E+01 0.519E+01 0.261E+01
   -.422E+02 -.840E+02 0.698E+01   0.462E+02 0.875E+02 -.951E+01   -.399E+01 -.351E+01 0.253E+01
   -.924E+02 -.516E+01 0.960E+01   0.974E+02 0.349E+01 -.122E+02   -.502E+01 0.167E+01 0.260E+01
   0.522E+02 -.774E+02 0.699E+01   -.532E+02 0.826E+02 -.957E+01   0.103E+01 -.521E+01 0.257E+01
   0.394E+02 0.813E+02 0.297E+01   -.434E+02 -.849E+02 -.542E+01   0.400E+01 0.354E+01 0.244E+01
   0.723E+02 0.110E+03 -.621E+02   -.718E+02 -.116E+03 0.678E+02   -.614E+00 0.568E+01 -.570E+01
   -.603E+02 0.119E+03 -.590E+02   0.657E+02 -.121E+03 0.645E+02   -.541E+01 0.240E+01 -.549E+01
   -.205E+03 0.285E+02 -.246E+01   0.207E+03 -.281E+02 0.184E+01   -.187E+01 -.401E+00 0.600E+00
   0.119E+03 0.149E+03 -.426E+01   -.119E+03 -.151E+03 0.368E+01   0.595E+00 0.181E+01 0.571E+00
   0.823E+02 -.188E+03 0.489E+01   -.835E+02 0.189E+03 -.548E+01   0.121E+01 -.136E+01 0.578E+00
   0.196E+03 -.171E+02 0.750E+01   -.198E+03 0.167E+02 -.806E+01   0.182E+01 0.396E+00 0.563E+00
   -.128E+03 -.166E+03 0.174E+00   0.128E+03 0.168E+03 -.799E+00   -.545E+00 -.177E+01 0.626E+00
   -.666E+02 0.183E+03 -.117E+02   0.679E+02 -.185E+03 0.111E+02   -.131E+01 0.145E+01 0.591E+00
   -.204E+03 -.204E+02 -.304E+01   0.205E+03 0.200E+02 0.366E+01   -.184E+01 0.421E+00 -.635E+00
   0.125E+03 -.165E+03 0.310E+01   -.126E+03 0.167E+03 -.248E+01   0.531E+00 -.176E+01 -.620E+00
   0.739E+02 0.176E+03 0.749E+01   -.753E+02 -.178E+03 -.692E+01   0.139E+01 0.146E+01 -.575E+00
   0.192E+03 0.326E+02 0.123E+02   -.194E+03 -.321E+02 -.117E+02   0.200E+01 -.472E+00 -.628E+00
   -.112E+03 0.162E+03 -.833E+01   0.113E+03 -.164E+03 0.893E+01   -.551E+00 0.177E+01 -.587E+00
   -.850E+02 -.193E+03 0.220E+01   0.862E+02 0.194E+03 -.160E+01   -.122E+01 -.135E+01 -.586E+00
   0.197E+03 -.199E+02 -.106E+02   -.199E+03 0.195E+02 0.113E+02   0.178E+01 0.405E+00 -.676E+00
   -.127E+03 -.169E+03 -.681E+00   0.128E+03 0.171E+03 0.131E+01   -.573E+00 -.172E+01 -.628E+00
   -.670E+02 0.184E+03 0.116E+02   0.684E+02 -.186E+03 -.109E+02   -.141E+01 0.155E+01 -.686E+00
   -.207E+03 0.265E+02 0.578E+01   0.209E+03 -.261E+02 -.516E+01   -.183E+01 -.360E+00 -.594E+00
   0.121E+03 0.151E+03 0.122E+01   -.122E+03 -.152E+03 -.473E+00   0.592E+00 0.193E+01 -.741E+00
   0.838E+02 -.187E+03 -.561E+01   -.850E+02 0.189E+03 0.621E+01   0.124E+01 -.136E+01 -.595E+00
   0.193E+03 0.299E+02 -.134E+02   -.195E+03 -.295E+02 0.129E+02   0.170E+01 -.366E+00 0.472E+00
   -.114E+03 0.162E+03 0.842E+01   0.114E+03 -.164E+03 -.898E+01   -.578E+00 0.176E+01 0.550E+00
   -.859E+02 -.193E+03 -.348E+01   0.871E+02 0.194E+03 0.288E+01   -.122E+01 -.136E+01 0.583E+00
   -.205E+03 -.207E+02 0.621E+01   0.207E+03 0.203E+02 -.685E+01   -.180E+01 0.400E+00 0.638E+00
   0.126E+03 -.165E+03 -.565E+01   -.126E+03 0.167E+03 0.502E+01   0.578E+00 -.179E+01 0.624E+00
   0.755E+02 0.178E+03 -.764E+01   -.766E+02 -.180E+03 0.723E+01   0.112E+01 0.128E+01 0.413E+00
   -.229E+02 0.201E+03 -.161E+03   0.229E+02 -.204E+03 0.166E+03   -.659E-02 0.315E+01 -.471E+01
   -.843E+01 0.805E+02 -.494E+02   0.843E+01 -.810E+02 0.501E+02   -.577E-03 0.512E+00 -.733E+00
   0.157E+03 -.124E+03 -.163E+03   -.159E+03 0.126E+03 0.168E+03   0.282E+01 -.174E+01 -.466E+01
   0.585E+02 -.500E+02 -.474E+02   -.591E+02 0.502E+02 0.482E+02   0.532E+00 -.219E+00 -.788E+00
   -.172E+03 -.999E+02 -.146E+03   0.175E+03 0.102E+03 0.151E+03   -.282E+01 -.169E+01 -.484E+01
   -.620E+02 -.384E+02 -.348E+02   0.625E+02 0.386E+02 0.355E+02   -.470E+00 -.232E+00 -.737E+00
   -.329E+01 -.198E+03 -.148E+03   0.327E+01 0.201E+03 0.153E+03   0.200E-01 -.334E+01 -.481E+01
   -.360E+01 -.717E+02 -.354E+02   0.358E+01 0.722E+02 0.361E+02   0.132E-01 -.506E+00 -.713E+00
   -.182E+03 0.829E+02 -.161E+03   0.185E+03 -.845E+02 0.166E+03   -.272E+01 0.164E+01 -.475E+01
   -.718E+02 0.321E+02 -.463E+02   0.723E+02 -.324E+02 0.470E+02   -.442E+00 0.294E+00 -.749E+00
   0.187E+03 0.784E+02 -.164E+03   -.190E+03 -.800E+02 0.168E+03   0.286E+01 0.157E+01 -.467E+01
   0.746E+02 0.310E+02 -.513E+02   -.750E+02 -.314E+02 0.521E+02   0.438E+00 0.328E+00 -.768E+00
   0.133E-01 -.199E+03 0.146E+03   0.763E-02 0.202E+03 -.151E+03   -.222E-01 -.322E+01 0.473E+01
   -.187E+01 -.728E+02 0.351E+02   0.187E+01 0.732E+02 -.358E+02   -.800E-02 -.451E+00 0.643E+00
   0.189E+03 0.766E+02 0.161E+03   -.192E+03 -.782E+02 -.165E+03   0.272E+01 0.158E+01 0.466E+01
   0.763E+02 0.308E+02 0.491E+02   -.767E+02 -.312E+02 -.498E+02   0.419E+00 0.338E+00 0.725E+00
   -.185E+03 0.745E+02 0.163E+03   0.188E+03 -.761E+02 -.168E+03   -.294E+01 0.162E+01 0.465E+01
   -.725E+02 0.266E+02 0.471E+02   0.729E+02 -.270E+02 -.478E+02   -.452E+00 0.364E+00 0.801E+00
   -.289E+02 0.199E+03 0.164E+03   0.290E+02 -.203E+03 -.168E+03   -.985E-01 0.322E+01 0.470E+01
   -.121E+02 0.792E+02 0.518E+02   0.121E+02 -.797E+02 -.525E+02   0.828E-01 0.536E+00 0.790E+00
   -.171E+03 -.101E+03 0.147E+03   0.174E+03 0.103E+03 -.152E+03   -.292E+01 -.161E+01 0.476E+01
   -.605E+02 -.382E+02 0.344E+02   0.610E+02 0.384E+02 -.351E+02   -.444E+00 -.238E+00 0.687E+00
   0.159E+03 -.124E+03 0.159E+03   -.162E+03 0.126E+03 -.163E+03   0.280E+01 -.152E+01 0.462E+01
   0.613E+02 -.502E+02 0.447E+02   -.617E+02 0.504E+02 -.454E+02   0.482E+00 -.186E+00 0.696E+00
   -.386E+03 0.281E+03 -.140E+03   0.427E+03 -.277E+03 0.133E+03   -.413E+02 -.336E+01 0.714E+01
   0.373E+03 0.926E+02 -.200E+03   -.390E+03 -.131E+03 0.197E+03   0.178E+02 0.385E+02 0.324E+01
   -.640E+02 -.460E+03 -.119E+03   0.401E+02 0.494E+03 0.111E+03   0.240E+02 -.337E+02 0.868E+01
   0.361E+03 -.277E+03 -.131E+03   -.402E+03 0.272E+03 0.123E+03   0.410E+02 0.451E+01 0.751E+01
   -.433E+03 -.194E+03 -.143E+03   0.451E+03 0.232E+03 0.136E+03   -.175E+02 -.375E+02 0.688E+01
   0.107E+03 0.375E+03 -.202E+03   -.823E+02 -.410E+03 0.198E+03   -.248E+02 0.347E+02 0.323E+01
   -.368E+03 -.279E+03 0.127E+03   0.410E+03 0.274E+03 -.119E+03   -.415E+02 0.454E+01 -.783E+01
   0.442E+03 -.197E+03 0.136E+03   -.460E+03 0.233E+03 -.129E+03   0.181E+02 -.367E+02 -.714E+01
   -.947E+02 0.366E+03 0.211E+03   0.690E+02 -.401E+03 -.208E+03   0.257E+02 0.343E+02 -.226E+01
   0.268E+03 0.275E+03 0.205E+03   -.310E+03 -.271E+03 -.202E+03   0.426E+02 -.453E+01 -.278E+01
   -.425E+03 0.174E+03 0.123E+03   0.442E+03 -.211E+03 -.114E+03   -.170E+02 0.375E+02 -.822E+01
   0.517E+02 -.483E+03 0.137E+03   -.293E+02 0.517E+03 -.130E+03   -.224E+02 -.342E+02 -.707E+01
   0.362E+03 -.289E+03 0.117E+03   -.403E+03 0.286E+03 -.108E+03   0.405E+02 0.298E+01 -.860E+01
   -.457E+03 -.192E+03 0.122E+03   0.477E+03 0.228E+03 -.113E+03   -.201E+02 -.355E+02 -.897E+01
   0.128E+03 0.392E+03 0.181E+03   -.105E+03 -.428E+03 -.176E+03   -.228E+02 0.368E+02 -.511E+01
   -.397E+03 0.303E+03 0.121E+03   0.438E+03 -.303E+03 -.112E+03   -.412E+02 -.104E+00 -.875E+01
   0.398E+03 0.891E+02 0.178E+03   -.418E+03 -.127E+03 -.173E+03   0.199E+02 0.383E+02 -.519E+01
   -.605E+02 -.459E+03 0.126E+03   0.368E+02 0.493E+03 -.118E+03   0.237E+02 -.333E+02 -.802E+01
   0.272E+03 0.306E+03 -.175E+03   -.313E+03 -.304E+03 0.169E+03   0.411E+02 -.222E+01 0.641E+01
   -.428E+03 0.174E+03 -.124E+03   0.445E+03 -.211E+03 0.116E+03   -.172E+02 0.368E+02 0.758E+01
   0.538E+02 -.490E+03 -.129E+03   -.321E+02 0.525E+03 0.121E+03   -.217E+02 -.350E+02 0.829E+01
   -.370E+03 -.287E+03 -.120E+03   0.411E+03 0.283E+03 0.112E+03   -.406E+02 0.319E+01 0.864E+01
   0.457E+03 -.192E+03 -.126E+03   -.477E+03 0.228E+03 0.117E+03   0.202E+02 -.361E+02 0.859E+01
   -.128E+03 0.393E+03 -.171E+03   0.106E+03 -.428E+03 0.164E+03   0.220E+02 0.345E+02 0.682E+01
   -.225E+02 -.180E+02 0.247E+01   0.190E+02 0.164E+02 -.268E+01   0.352E+01 0.157E+01 0.205E+00
   -.501E+01 -.262E+02 -.482E+01   0.604E+01 0.224E+02 0.544E+01   -.103E+01 0.378E+01 -.618E+00
   0.583E+03 0.302E+03 0.370E+02   -.604E+03 -.284E+03 -.653E+02   0.208E+02 -.175E+02 0.283E+02
   0.398E+02 0.655E+03 0.413E+02   -.662E+02 -.664E+03 -.687E+02   0.265E+02 0.870E+01 0.274E+02
 -----------------------------------------------------------------------------------------------
   -.585E+02 -.293E+02 -.466E+02   -.711E-13 -.796E-12 -.242E-12   0.585E+02 0.293E+02 0.466E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.70329      3.25118      4.33809        -0.001845     -0.001682      0.000674
      5.45746      3.14005      4.32192         0.005765      0.004726     -0.000992
      7.17593      5.89844      4.30940         0.000549     -0.004504      0.000310
     -1.47015      9.09355     12.99818        -0.000526      0.008867     -0.002067
      1.58056      9.09708     13.00787         0.002674      0.013408     -0.000213
      0.02050      6.22957     12.97622        -0.003266     -0.010723     -0.000563
      9.28322      0.67443      7.59160         0.004970      0.000963     -0.010183
      3.12772      3.98133      7.59859        -0.001377     -0.006778     -0.003562
      9.16983      7.72502      7.60754         0.002764      0.002587      0.008003
     -2.08414     11.71592     16.29643         0.004140      0.002714     -0.007191
      4.07227      8.28949     16.24725        -0.004139     -0.009364     -0.005338
     -1.87295      4.64490     16.27314         0.002722      0.000166     -0.007333
      2.17282     11.71498      9.70583        -0.007774      0.000142      0.005534
     -4.01558      8.38593      9.72660         0.008905     -0.008269      0.013147
      1.93281      4.65880      9.69640        -0.005904     -0.000199      0.002986
      5.04906      0.72038      1.05743        -0.006901      0.003141      0.008576
     11.29347      3.99590      1.03842         0.000495     -0.003792      0.001406
      5.23663      7.66910      1.02572         0.000348     -0.006677     -0.003336
     -2.12479     11.73719      9.75217         0.004906      0.001585      0.008219
      4.11446      8.36285      9.73743        -0.006808     -0.006088      0.004481
     -1.90061      4.64310      9.72898         0.000753     -0.003294      0.006974
      9.34648      0.71873      1.03578         0.006367      0.001746      0.008485
      3.06772      3.96099      1.09983        -0.000556     -0.008901      0.004124
      9.17817      7.73488      1.04569         0.003141      0.003567     -0.007710
      4.98577      0.70100      7.64417        -0.008819      0.002655     -0.007933
     11.28481      3.98561      7.60640        -0.000546     -0.006088     -0.002077
      5.29959      7.68914      7.63675        -0.000261     -0.004122      0.002561
      2.21446     11.72597     16.27041        -0.007290      0.001220     -0.007590
     -3.99060      8.38668     16.28136         0.008558     -0.005489     -0.011709
      1.89839      4.58118     16.32302        -0.004914     -0.002593     -0.004401
      3.98854      1.55751      5.00834        -0.006517      0.005679      0.006077
      0.67640      4.15553     13.61577         0.001357     -0.003407      0.016052
      8.35194      0.37644      8.07052         0.002530      0.002571     -0.015934
      3.33758      4.93822      8.07470        -0.002500     -0.003434     -0.003549
      9.89140      7.05931      8.07996        -0.000199     -0.000841     -0.003221
     -1.14679     12.02525     16.75721        -0.001972      0.006928      0.010681
      3.86208      7.33660     16.73106         0.000178     -0.007766      0.005097
     -2.59612      5.30994     16.74352         0.003579     -0.004292      0.002640
      1.23384     12.02032      9.24570        -0.000450      0.004720     -0.011036
     -3.81691      7.42317      9.25746         0.001469     -0.006942     -0.002694
      2.67467      5.31367      9.24042        -0.004406     -0.005114     -0.005246
      5.98133      0.41544      0.58358        -0.004534      0.004284      0.014905
     11.09862      4.96049      0.57151         0.001663      0.000221      0.002439
      4.50506      7.00343      0.56910         0.002218     -0.006165      0.005610
     -1.19285     12.03306      9.27204        -0.002328      0.006758     -0.011550
      3.90435      7.40447      9.26405        -0.001344     -0.005373     -0.006405
     -2.62223      5.30853      9.25653         0.001166     -0.008462     -0.003572
      8.40951      0.41500      0.57144         0.003179      0.003428      0.014575
      3.28102      4.90960      0.60862        -0.001360     -0.004950      0.004260
      9.90371      7.07215      0.57532         0.000259      0.000511      0.003519
      5.92606      0.39067      8.09699        -0.005668      0.003476     -0.014604
     11.08557      4.94635      8.07903        -0.000427     -0.002424     -0.004459
      4.56279      7.03071      8.09540         0.001367     -0.004298     -0.005627
      1.28060     12.02908     16.74233        -0.000136      0.006075      0.010585
     -3.79285      7.42212     16.74687         0.002681     -0.003957      0.003463
      2.63717      5.24462     16.77056        -0.002834     -0.007725      0.005427
      7.14561      1.57466      6.22809        -0.002417     -0.002652      0.002802
      7.13424      0.75731      7.48401        -0.001887      0.001231     -0.007611
      5.01657      5.39569      6.24151         0.000058     -0.000597      0.001517
      4.28580      5.79413      7.49059        -0.003584     -0.008698     -0.002452
      9.44198      5.41560      6.23515         0.001228      0.005244      0.001322
     10.16037      5.81826      7.48246         0.002934     -0.004786     -0.002083
      0.05930     10.81134     14.91734         0.002478      0.008857      0.000992
      0.06442     11.64492     16.15712        -0.001546      0.004914      0.000065
      2.22226      6.88859     14.89063         0.002127     -0.005013      0.000867
      2.92313      6.46971     16.14770         0.001081     -0.001814      0.001756
     -2.15304      6.97642     14.90015        -0.000072     -0.003774     -0.001072
     -2.86273      6.55422     16.15132         0.000213      0.003332     -0.001539
      0.04043     10.82053     11.09716         0.001934      0.010026     -0.002324
      0.02527     11.64790      9.85323        -0.002625      0.005007     -0.000996
     -2.18007      6.95704     11.10677         0.002013     -0.008771     -0.000541
     -2.89354      6.54903      9.85419        -0.000907     -0.001375      0.001142
      2.23089      6.97717     11.08883        -0.000237     -0.002453     -0.002914
      2.95354      6.55001      9.84551        -0.000427      0.001295     -0.002970
      7.21561      1.61461      2.42623        -0.002300     -0.003805     -0.002925
      7.19848      0.79454      1.17162        -0.000214      0.001713      0.007322
      9.44146      5.41725      2.40849         0.000056      0.004559     -0.002862
     10.16861      5.82779      1.16740         0.003141     -0.004933      0.000590
      4.95250      5.38369      2.43781        -0.001180      0.000031     -0.000143
      4.22391      5.77486      1.18673        -0.003661     -0.009728      0.003253
      8.28988      1.90243      5.76342        -0.011936      0.010192     -0.008612
      4.77258      4.22409      5.79370        -0.000023     -0.000072     -0.001213
      8.59067      6.23105      5.74526         0.007031      0.004617     -0.002052
     -1.07594     10.45846     14.44627        -0.020643      0.005835     -0.001153
      2.50879      8.04651     14.43640         0.000463      0.010653      0.000010
     -1.25878      6.18074     14.45621         0.000235     -0.003543      0.001038
      1.17621     10.47544     11.56379         0.016223      0.008312     -0.002384
     -2.46731      8.11114     11.58606         0.011657      0.012017      0.004064
      1.31789      6.19181     11.51180        -0.001210     -0.005703     -0.008363
      6.07957      1.99633      2.86312         0.006646      0.000114      0.012136
      9.70963      4.26580      2.89721         0.002069      0.006696     -0.002351
      5.79839      6.22461      2.90760        -0.002288     -0.007890      0.005161
     -1.09111     10.49318     11.60136        -0.020163      0.006530      0.000708
      2.57555      8.09505     11.60960        -0.003987      0.013285      0.000938
     -1.33765      6.12511     11.57757         0.003440     -0.008111     -0.003496
      8.35996      1.87101      2.94133        -0.009778      0.005877      0.009156
      4.67231      4.23508      2.91595        -0.001934      0.001637      0.005012
      8.58140      6.23281      2.89005         0.003786      0.002548     -0.000489
      6.00826      1.88615      5.73311         0.004542      0.000355     -0.011100
      9.71287      4.25993      5.74881         0.003473      0.009702     -0.003503
      5.82810      6.24842      5.74034         0.002360     -0.008596      0.000173
      1.19061     10.48532     14.41684         0.015986      0.003522      0.001374
     -2.49272      8.10148     14.39414         0.006913      0.015176     -0.011944
      1.38965      6.05813     14.38242         0.001081     -0.009594      0.005588
      7.08951      4.07310      4.31918        -0.002656      0.002261     -0.001163
      0.04631      8.10284     13.01219         0.006373      0.004556      0.001508
      3.90239      2.24236      4.31205        -0.009800      0.001752      0.001427
      0.01770      4.43560     12.94589         0.012830      0.001636      0.007614
 -----------------------------------------------------------------------------------
    total drift:                               -0.003767     -0.005053      0.001451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -777.91715845 eV

  energy  without entropy=     -777.91715845  energy(sigma->0) =     -777.91715845
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.4958: real time    0.4959


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -3.53855      0.54137      0.47136
      0.54137     -2.02189     -0.44312
      0.47136     -0.44312     -7.50333
  FORCES: max atom, RMS     0.021483    0.010215
  FORCE total and by dimension    0.106158    0.020643
  Stress total and by dimension    8.621637    7.503333
 writing wavefunctions
     LOOP+:  cpu time  129.5584: real time  130.0310
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.365   0.522   5.956   6.842
  2        0.404   0.663   6.202   7.268
  3        0.356   0.504   5.967   6.826
  4        0.367   0.524   5.955   6.846
  5        0.356   0.506   5.977   6.839
  6        0.403   0.662   6.199   7.264
  7        0.642   0.047   0.000   0.689
  8        0.641   0.047   0.000   0.688
  9        0.641   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.642   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.687
 16        0.640   0.047   0.000   0.687
 17        0.641   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.689
 21        0.639   0.047   0.000   0.687
 22        0.642   0.047   0.000   0.689
 23        0.640   0.047   0.000   0.687
 24        0.641   0.047   0.000   0.688
 25        0.643   0.047   0.000   0.690
 26        0.642   0.047   0.000   0.689
 27        0.641   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.689
 30        0.643   0.047   0.000   0.690
 31        0.621   0.116   0.000   0.737
 32        0.620   0.116   0.000   0.736
 33        0.872   1.769   0.000   2.641
 34        0.871   1.767   0.000   2.638
 35        0.871   1.768   0.000   2.640
 36        0.871   1.768   0.000   2.639
 37        0.871   1.768   0.000   2.639
 38        0.871   1.768   0.000   2.639
 39        0.872   1.769   0.000   2.641
 40        0.871   1.768   0.000   2.639
 41        0.871   1.767   0.000   2.638
 42        0.871   1.769   0.000   2.640
 43        0.871   1.767   0.000   2.638
 44        0.871   1.769   0.000   2.640
 45        0.871   1.768   0.000   2.640
 46        0.871   1.767   0.000   2.638
 47        0.871   1.769   0.000   2.640
 48        0.871   1.769   0.000   2.640
 49        0.871   1.768   0.000   2.638
 50        0.871   1.768   0.000   2.640
 51        0.871   1.769   0.000   2.640
 52        0.871   1.768   0.000   2.639
 53        0.871   1.768   0.000   2.638
 54        0.871   1.769   0.000   2.640
 55        0.871   1.768   0.000   2.639
 56        0.870   1.768   0.000   2.638
 57        0.861   1.695   0.000   2.556
 58        0.866   1.766   0.000   2.633
 59        0.861   1.694   0.000   2.555
 60        0.865   1.764   0.000   2.630
 61        0.862   1.690   0.000   2.552
 62        0.866   1.770   0.000   2.636
 63        0.862   1.692   0.000   2.554
 64        0.866   1.771   0.000   2.637
 65        0.860   1.695   0.000   2.555
 66        0.866   1.766   0.000   2.632
 67        0.861   1.695   0.000   2.557
 68        0.866   1.765   0.000   2.632
 69        0.862   1.694   0.000   2.556
 70        0.867   1.771   0.000   2.638
 71        0.862   1.697   0.000   2.558
 72        0.867   1.766   0.000   2.632
 73        0.861   1.694   0.000   2.555
 74        0.866   1.765   0.000   2.630
 75        0.861   1.695   0.000   2.557
 76        0.866   1.766   0.000   2.632
 77        0.862   1.690   0.000   2.552
 78        0.866   1.769   0.000   2.636
 79        0.861   1.696   0.000   2.557
 80        0.866   1.765   0.000   2.632
 81        1.572   3.570   0.000   5.142
 82        1.575   3.550   0.000   5.125
 83        1.572   3.565   0.000   5.137
 84        1.572   3.566   0.000   5.138
 85        1.571   3.573   0.000   5.144
 86        1.575   3.550   0.000   5.125
 87        1.572   3.566   0.000   5.138
 88        1.571   3.568   0.000   5.140
 89        1.576   3.549   0.000   5.125
 90        1.576   3.551   0.000   5.127
 91        1.572   3.564   0.000   5.136
 92        1.571   3.568   0.000   5.138
 93        1.572   3.566   0.000   5.137
 94        1.571   3.570   0.000   5.141
 95        1.576   3.549   0.000   5.125
 96        1.572   3.568   0.000   5.140
 97        1.576   3.548   0.000   5.124
 98        1.571   3.566   0.000   5.137
 99        1.573   3.555   0.000   5.128
100        1.571   3.565   0.000   5.137
101        1.572   3.568   0.000   5.139
102        1.571   3.568   0.000   5.139
103        1.572   3.569   0.000   5.141
104        1.573   3.552   0.000   5.125
105        1.576   3.447   0.000   5.022
106        1.576   3.448   0.000   5.023
107        1.582   3.458   0.000   5.040
108        1.582   3.459   0.000   5.041
------------------------------------------------
tot      104.578 188.010  36.255 328.843
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.014  -0.038  -3.707  -3.758
  2        0.003   0.003   0.958   0.965
  3        0.015   0.034   3.655   3.704
  4       -0.013  -0.037  -3.707  -3.757
  5        0.015   0.034   3.639   3.689
  6        0.003   0.004   0.978   0.986
  7       -0.000  -0.000   0.000  -0.000
  8        0.000   0.000   0.000   0.000
  9       -0.000   0.000   0.000  -0.000
 10       -0.000  -0.000   0.000  -0.000
 11       -0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17       -0.000  -0.000   0.000  -0.000
 18        0.000   0.000   0.000   0.000
 19       -0.000  -0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24       -0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000   0.000
 29       -0.000  -0.000   0.000  -0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.002   0.002   0.000   0.001
 32       -0.001   0.002   0.000   0.001
 33       -0.000  -0.001   0.000  -0.001
 34        0.000   0.001   0.000   0.001
 35       -0.000  -0.000   0.000  -0.000
 36        0.000  -0.000   0.000  -0.000
 37        0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.001   0.000  -0.002
 41        0.000   0.001   0.000   0.001
 42       -0.000  -0.000   0.000  -0.000
 43        0.000  -0.000   0.000  -0.000
 44        0.000  -0.001   0.000  -0.001
 45       -0.000  -0.000   0.000  -0.000
 46        0.000  -0.000   0.000  -0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.001   0.000  -0.002
 49        0.000   0.000   0.000   0.001
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.001
 52       -0.000  -0.000   0.000  -0.000
 53        0.000  -0.001   0.000  -0.001
 54       -0.000   0.000   0.000  -0.000
 55       -0.000  -0.001   0.000  -0.002
 56        0.000   0.001   0.000   0.001
 57       -0.000  -0.003   0.000  -0.003
 58       -0.001  -0.005   0.000  -0.006
 59       -0.000  -0.003   0.000  -0.003
 60        0.001   0.002   0.000   0.003
 61       -0.000  -0.001   0.000  -0.001
 62       -0.000  -0.001   0.000  -0.001
 63        0.000   0.001   0.000   0.001
 64       -0.000  -0.001   0.000  -0.001
 65        0.000  -0.003   0.000  -0.002
 66        0.001   0.001   0.000   0.002
 67       -0.000  -0.003   0.000  -0.003
 68       -0.001  -0.005   0.000  -0.006
 69       -0.000  -0.001   0.000  -0.001
 70       -0.000  -0.001   0.000  -0.001
 71       -0.000  -0.003   0.000  -0.003
 72       -0.001  -0.005   0.000  -0.006
 73        0.000  -0.003   0.000  -0.003
 74        0.001   0.002   0.000   0.002
 75       -0.000  -0.003   0.000  -0.004
 76       -0.001  -0.004   0.000  -0.006
 77        0.000   0.000   0.000   0.000
 78       -0.000  -0.001   0.000  -0.001
 79        0.000  -0.004   0.000  -0.003
 80        0.001   0.002   0.000   0.002
 81       -0.007  -0.078   0.000  -0.085
 82        0.000   0.007   0.000   0.007
 83        0.006   0.055   0.000   0.061
 84       -0.006  -0.065   0.000  -0.071
 85        0.006   0.070   0.000   0.076
 86       -0.000  -0.012   0.000  -0.013
 87        0.006   0.053   0.000   0.058
 88       -0.007  -0.084   0.000  -0.091
 89        0.000   0.007   0.000   0.007
 90       -0.000  -0.011   0.000  -0.011
 91       -0.006  -0.066   0.000  -0.071
 92        0.007   0.078   0.000   0.085
 93       -0.006  -0.068   0.000  -0.074
 94        0.006   0.079   0.000   0.085
 95       -0.000  -0.025   0.000  -0.025
 96       -0.006  -0.081   0.000  -0.087
 97        0.000  -0.000   0.000  -0.000
 98        0.006   0.060   0.000   0.066
 99       -0.000  -0.022   0.000  -0.022
100       -0.006  -0.069   0.000  -0.075
101        0.006   0.078   0.000   0.084
102        0.006   0.061   0.000   0.066
103       -0.006  -0.081   0.000  -0.087
104       -0.000  -0.004   0.000  -0.004
105       -0.001  -0.018   0.000  -0.018
106        0.000  -0.018   0.000  -0.017
107        0.002   0.147   0.000   0.150
108        0.003   0.154   0.000   0.157
------------------------------------------------
tot        0.005   0.105   1.816   1.926
 

 total amount of memory used by VASP on root node   199040. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33505. kBytes
   fftplans  :      10677. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      93651. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      223.119
                            User time (sec):      220.240
                          System time (sec):        2.879
                         Elapsed time (sec):      226.766
  
                   Maximum memory used (kb):      395152.
                   Average memory used (kb):           0.
  
                          Minor page faults:       109273
                          Major page faults:            8
                 Voluntary context switches:         6478
